2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate

C86H107N23O5 — CID 163950824

IUPAC2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate
SMILESCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3ccc(C#N)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(N)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)CC(NC(=O)Oc1ccccc1)C2
InChIInChI=1S/C30H35N7O.C22H33N7O2.C17H25N7.C17H14N2O2/c1-37(30-32-11-10-28(34-30)33-29-17-27(35-36-29)22-6-7-22)25-8-3-19(4-9-25)15-26(38)16-21-13-23-5-2-20(18-31)12-24(23)14-21;1-22(2,3)31-21(30)24-15-7-9-16(10-8-15)29(4)20-23-12-11-18(26-20)25-19-13-17(27-28-19)14-5-6-14;1-24(13-6-4-12(18)5-7-13)17-19-9-8-15(21-17)20-16-10-14(22-23-16)11-2-3-11;1-18-14-8-7-12-9-15(11-13(12)10-14)19-17(20)21-16-5-3-2-4-6-16/h2,5,10-12,17,19,21-22,25H,3-4,6-9,13-16H2,1H3,(H2,32,33,34,35,36);11-16H,5-10H2,1-4H3,(H,24,30)(H2,23,25,26,27,28);8-13H,2-7,18H2,1H3,(H2,19,20,21,22,23);2-8,10,15H,9,11H2,(H,19,20)
InChIKeyRZDRHZSZRMFDMI-UHFFFAOYSA-N
MW1542.96 g/mol
LogP15.56
Rot. Bonds22

About 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate

2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate (PubChem CID 163950824) has the molecular formula C86H107N23O5 and a molecular weight of 1542.96 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate
PubChem CID163950824
Molecular FormulaC86H107N23O5
Molecular Weight1542.96 g/mol
Exact Mass1541.88
IUPAC Name2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate
SMILESCN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3ccc(C#N)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(N)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)CC(NC(=O)Oc1ccccc1)C2
InChIInChI=1S/C30H35N7O.C22H33N7O2.C17H25N7.C17H14N2O2/c1-37(30-32-11-10-28(34-30)33-29-17-27(35-36-29)22-6-7-22)25-8-3-19(4-9-25)15-26(38)16-21-13-23-5-2-20(18-31)12-24(23)14-21;1-22(2,3)31-21(30)24-15-7-9-16(10-8-15)29(4)20-23-12-11-18(26-20)25-19-13-17(27-28-19)14-5-6-14;1-24(13-6-4-12(18)5-7-13)17-19-9-8-15(21-17)20-16-10-14(22-23-16)11-2-3-11;1-18-14-8-7-12-9-15(11-13(12)10-14)19-17(20)21-16-5-3-2-4-6-16/h2,5,10-12,17,19,21-22,25H,3-4,6-9,13-16H2,1H3,(H2,32,33,34,35,36);11-16H,5-10H2,1-4H3,(H,24,30)(H2,23,25,26,27,28);8-13H,2-7,18H2,1H3,(H2,19,20,21,22,23);2-8,10,15H,9,11H2,(H,19,20)
InChIKeyRZDRHZSZRMFDMI-UHFFFAOYSA-N
XLogP15.56
TPSA357.09 Ų
H-Bond Donors9
H-Bond Acceptors22
Rotatable Bonds22
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001542.96
LogP ≤ 515.56
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate with MolForge

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Related Compounds

N-(5-cyano-2,3-dihydro-1H-inden-2-yl)-2-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetamide
CID 169002632
potassium;2-N-(4-aminocyclohexyl)-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea;2,4-dichloropyrimidine;hydride;5-methyl-1H-pyrazol-3-amine;phenyl N-(5-cyano-2,3-dihydro-1H-inden-2-yl)carbamate
CID 163721989
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-1-methyl-3-[4-[methyl-[4-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]amino]cyclohexyl]urea
CID 154687426
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-cyclobutyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
CID 162490722
2-amino-5,6-difluoro-2,3-dihydroinden-1-one;1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-3-(5,6-difluoro-2,3-dihydro-1H-inden-2-yl)propan-2-one;5,6-difluoro-2,3-dihydroinden-1-one;(2Z)-5,6-difluoro-2-hydroxyimino-3H-inden-1-one;3-methylbutyl nitrite;phenyl 2-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]acetate
CID 172971106
phenyl N-[4-[[4-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]carbamate
CID 154687395
tert-butyl N-[4-[[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-2-methoxyethyl]amino]cyclohexyl]carbamate
CID 162490795
4-N-(5-cyclopentyl-1H-pyrazol-3-yl)-2-N-(4-ethylcyclohexyl)-2-N-methylpyrimidine-2,4-diamine
CID 163497605
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[[5-(3,3-difluorocyclobutyl)-1H-pyrazol-3-yl]amino]pyrimidin-2-yl]methylamino]cyclohexyl]urea
CID 162490832
tert-butyl N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]propyl]carbamate;ethene
CID 169170123
1-(5-cyano-2,3-dihydro-1H-inden-2-yl)-3-[4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]cyclohexyl]urea
CID 154687364
benzyl N-[5-[(1S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]-1H-pyrazol-3-yl]carbamate
CID 176998560

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate?
The IUPAC name of 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate (CID 163950824) is 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate is CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(CC(=O)CC2Cc3ccc(C#N)cc3C2)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(N)CC1.CN(c1nccc(Nc2cc(C3CC3)[nH]n2)n1)C1CCC(NC(=O)OC(C)(C)C)CC1.[C-]#[N+]c1ccc2c(c1)CC(NC(=O)Oc1ccccc1)C2.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate?
The InChIKey is RZDRHZSZRMFDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O.C22H33N7O2.C17H25N7.C17H14N2O2/c1-37(30-32-11-10-28(34-30)33-29-17-27(35-36-29)22-6-7-22)25-8-3-19(4-9-25)15-26(38)16-21-13-23-5-2-20(18-31)12-24(23)14-21;1-22(2,3)31-21(30)24-15-7-9-16(10-8-15)29(4)20-23-12-11-18(26-20)25-19-13-17(27-28-19)14-5-6-14;1-24(13-6-4-12(18)5-7-13)17-19-9-8-15(21-17)20-16-10-14(22-23-16)11-2-3-11;1-18-14-8-7-12-9-15(11-13(12)10-14)19-17(20)21-16-5-3-2-4-6-16/h2,5,10-12,17,19,21-22,25H,3-4,6-9,13-16H2,1H3,(H2,32,33,34,35,36);11-16H,5-10H2,1-4H3,(H,24,30)(H2,23,25,26,27,28);8-13H,2-7,18H2,1H3,(H2,19,20,21,22,23);2-8,10,15H,9,11H2,(H,19,20).
What are the key properties of 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate?
2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate has a molecular weight of 1542.96 g/mol, XLogP of 15.56, 22 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-4-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-N-methylpyrimidine-2,4-diamine;tert-butyl N-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]carbamate;2-[3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-methylamino]cyclohexyl]-2-oxopropyl]-2,3-dihydro-1H-indene-5-carbonitrile;phenyl N-(5-isocyano-2,3-dihydro-1H-inden-2-yl)carbamate is sourced from PubChem (CID 163950824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).