benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile

C89H99ClN24O4 — CID 167553589

IUPACbenzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Cl)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C32H34N8O2.C25H30N8.C16H15ClN4.C16H20N4O2/c1-23-17-34-30(38-29(23)25-7-9-26(10-8-25)35-22-32(21-33)13-14-32)37-27-18-36-40(19-27)28-11-15-39(16-12-28)31(41)42-20-24-5-3-2-4-6-24;1-18-13-27-24(30-21-14-29-33(15-21)22-7-11-32(2)12-8-22)31-23(18)19-3-5-20(6-4-19)28-17-25(16-26)9-10-25;1-11-8-19-15(17)21-14(11)12-2-4-13(5-3-12)20-10-16(9-18)6-7-16;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13/h2-10,17-19,28,35H,11-16,20,22H2,1H3,(H,34,37,38);3-6,13-15,22,28H,7-12,17H2,1-2H3,(H,27,30,31);2-5,8,20H,6-7,10H2,1H3;1-5,10-11,15H,6-9,12,17H2
InChIKeyCSKSKZWOLMPKSS-UHFFFAOYSA-N
MW1604.39 g/mol
LogP16.72
Rot. Bonds23

About benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile

benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile (PubChem CID 167553589) has the molecular formula C89H99ClN24O4 and a molecular weight of 1604.39 g/mol. Its IUPAC name is benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Namebenzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile
PubChem CID167553589
Molecular FormulaC89H99ClN24O4
Molecular Weight1604.39 g/mol
Exact Mass1602.80
IUPAC Namebenzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile
SMILESCc1cnc(Cl)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C32H34N8O2.C25H30N8.C16H15ClN4.C16H20N4O2/c1-23-17-34-30(38-29(23)25-7-9-26(10-8-25)35-22-32(21-33)13-14-32)37-27-18-36-40(19-27)28-11-15-39(16-12-28)31(41)42-20-24-5-3-2-4-6-24;1-18-13-27-24(30-21-14-29-33(15-21)22-7-11-32(2)12-8-22)31-23(18)19-3-5-20(6-4-19)28-17-25(16-26)9-10-25;1-11-8-19-15(17)21-14(11)12-2-4-13(5-3-12)20-10-16(9-18)6-7-16;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13/h2-10,17-19,28,35H,11-16,20,22H2,1H3,(H,34,37,38);3-6,13-15,22,28H,7-12,17H2,1-2H3,(H,27,30,31);2-5,8,20H,6-7,10H2,1H3;1-5,10-11,15H,6-9,12,17H2
InChIKeyCSKSKZWOLMPKSS-UHFFFAOYSA-N
XLogP16.72
TPSA350.66 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001604.39
LogP ≤ 516.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[4-(1-benzylindazol-3-yl)-5-methylpyrimidin-2-yl]amino]cyclohexyl]carbamate;1-benzyl-3-(2-chloro-5-methylpyrimidin-4-yl)indazole
CID 160617526
Benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 162532850
Benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 162532857
benzyl N-[4-[[5-cyano-4-(5-methyl-1H-pyrazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-[4-(1-methylpyrazol-4-yl)phenyl]carbamate
CID 166857148
(2S)-2-amino-2-cyclopropylacetonitrile;benzyl 4-[4-[[4-[4-[(3S)-3-cyano-3-cyclopropylpropanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2S)-2-cyclopropyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen
CID 167588940
bis((2S)-2-amino-2-cyclopropylacetonitrile);benzyl N-[(1S)-2-amino-1-cyclopropyl-2-oxoethyl]carbamate;benzyl N-[(S)-cyano(cyclopropyl)methyl]carbamate;benzyl 4-[4-[[4-[4-[[(S)-cyano(cyclopropyl)methyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;N-[(S)-cyano(cyclopropyl)methyl]-4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;(2S)-2-cyclopropyl-2-(phenylmethoxycarbonylamino)acetic acid;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;molecular hydrogen;phosphoryl trichloride
CID 167597824
lithium;2-aminoacetonitrile;N-(cyanomethyl)-4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide;methane;1-methylcyclopropane-1-carboxylic acid;4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid;methyl 4-[5-methyl-2-[[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]benzoate;methyl 4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoate;hydroxide;dihydrochloride
CID 167598803
(2S)-2-aminobutanenitrile;benzyl 4-[4-[[4-[4-[(3R)-3-cyanopentanoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;(2R)-2-ethyl-4-[4-[5-methyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile;methane;methanol;4-[5-methyl-2-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 167630317
Benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-[5-chloro-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-(2,5-dichloropyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;molecular hydrogen;1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]methyl]cyclopropane-1-carbonitrile;2,4,5-trichloropyrimidine
CID 167700433
Benzyl 2-[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 172232149
benzyl 3,5-bis[4-[[4-[4-[[(1S)-1-cyanopropyl]carbamoyl]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 175146363
Benzyl 2,4-bis[4-[[5-chloro-4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 175218024

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile (CID 167553589) is benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile is Cc1cnc(Cl)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C(=O)OCc4ccccc4)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Cc1cnc(Nc2cnn(C3CCN(C)CC3)c2)nc1-c1ccc(NCC2(C#N)CC2)cc1.Nc1cnn(C2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is CSKSKZWOLMPKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8O2.C25H30N8.C16H15ClN4.C16H20N4O2/c1-23-17-34-30(38-29(23)25-7-9-26(10-8-25)35-22-32(21-33)13-14-32)37-27-18-36-40(19-27)28-11-15-39(16-12-28)31(41)42-20-24-5-3-2-4-6-24;1-18-13-27-24(30-21-14-29-33(15-21)22-7-11-32(2)12-8-22)31-23(18)19-3-5-20(6-4-19)28-17-25(16-26)9-10-25;1-11-8-19-15(17)21-14(11)12-2-4-13(5-3-12)20-10-16(9-18)6-7-16;17-14-10-18-20(11-14)15-6-8-19(9-7-15)16(21)22-12-13-4-2-1-3-5-13/h2-10,17-19,28,35H,11-16,20,22H2,1H3,(H,34,37,38);3-6,13-15,22,28H,7-12,17H2,1-2H3,(H,27,30,31);2-5,8,20H,6-7,10H2,1H3;1-5,10-11,15H,6-9,12,17H2.
What are the key properties of benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile?
benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 1604.39 g/mol, XLogP of 16.72, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-aminopyrazol-1-yl)piperidine-1-carboxylate;benzyl 4-[4-[[4-[4-[(1-cyanocyclopropyl)methylamino]phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;1-[[4-(2-chloro-5-methylpyrimidin-4-yl)anilino]methyl]cyclopropane-1-carbonitrile;1-[[4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]anilino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167553589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).