4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

C65H91Cl4F3N20O5 — CID 167674304

IUPAC4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
SMILESCCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27ClN6O2.C19H21ClF3N7O.C16H19ClN6.C9H11NO2.ClH.6H2/c1-12-10-23-19(25-16-11-24-27(5)18(16)22)26-17(12)13-8-14-6-7-15(9-13)28(14)20(29)30-21(2,3)4;1-10-7-24-17(27-14-8-26-29(2)16(14)20)28-15(10)11-5-12-3-4-13(6-11)30(12)18(31)25-9-19(21,22)23;1-9-7-18-16(21-13-8-19-23(2)15(13)17)22-14(9)10-5-11-3-4-12(6-10)20-11;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;;/h8,10-11,14-15H,6-7,9H2,1-5H3,(H,23,25,26);5,7-8,12-13H,3-4,6,9H2,1-2H3,(H,25,31)(H,24,27,28);5,7-8,11-12,20H,3-4,6H2,1-2H3,(H,18,21,22);3-7H,2H2,1H3,(H,10,11);7*1H
InChIKeyAFDPIRQWCDXHMQ-UHFFFAOYSA-N
MW1431.38 g/mol
LogP14.79
Rot. Bonds12

About 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride

4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride (PubChem CID 167674304) has the molecular formula C65H91Cl4F3N20O5 and a molecular weight of 1431.38 g/mol. Its IUPAC name is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride.

Molecular Properties

Compound Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
PubChem CID167674304
Molecular FormulaC65H91Cl4F3N20O5
Molecular Weight1431.38 g/mol
Exact Mass1428.62
IUPAC Name4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
SMILESCCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C21H27ClN6O2.C19H21ClF3N7O.C16H19ClN6.C9H11NO2.ClH.6H2/c1-12-10-23-19(25-16-11-24-27(5)18(16)22)26-17(12)13-8-14-6-7-15(9-13)28(14)20(29)30-21(2,3)4;1-10-7-24-17(27-14-8-26-29(2)16(14)20)28-15(10)11-5-12-3-4-13(6-11)30(12)18(31)25-9-19(21,22)23;1-9-7-18-16(21-13-8-19-23(2)15(13)17)22-14(9)10-5-11-3-4-12(6-10)20-11;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;;/h8,10-11,14-15H,6-7,9H2,1-5H3,(H,23,25,26);5,7-8,12-13H,3-4,6,9H2,1-2H3,(H,25,31)(H,24,27,28);5,7-8,11-12,20H,3-4,6H2,1-2H3,(H,18,21,22);3-7H,2H2,1H3,(H,10,11);7*1H
InChIKeyAFDPIRQWCDXHMQ-UHFFFAOYSA-N
XLogP14.79
TPSA279.13 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001431.38
LogP ≤ 514.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride with MolForge

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Related Compounds

1-[3-[3-(2-Aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-chlorophenyl)imidazolidin-2-one;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-(4-methoxyphenyl)imidazolidin-2-one;1-[3-[3-(2-aminopyrimidin-4-yl)-1-ethylpyrazol-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 158965249
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;ethanamine;oxolane;phenyl carbonochloridate;phenyl N-ethylcarbamate;bis(4,4,4-trifluoro-1-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]butan-1-one)
CID 167632112
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-[1-(difluoromethyl)pyrazol-4-yl]-5-fluoropyrimidin-2-amine;1-[3-[2-[[1-(difluoromethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate
CID 167664053
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1,3-dimethylpyrazol-4-yl)-5-methylpyrimidin-2-amine;1-[3-[2-[(1,3-dimethylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4,4,4-trifluorobutan-1-one;phenyl N-ethylcarbamate;hydrochloride
CID 167670838
1-[4-[[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropan-2-ol;3-[2-[[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167694724
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-5-methyl-N-[1-(oxetan-3-yl)pyrazol-4-yl]pyrimidin-2-amine;3-[5-methyl-2-[[1-(oxetan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride
CID 167705294
4-aminopyrrolidin-2-one;tert-butyl (6S)-3-(4-amino-2-oxopyrrolidin-1-yl)-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-[4-[(5-fluoropyrimidin-4-yl)amino]-2-oxopyrrolidin-1-yl]-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;tert-butyl (6S)-3-iodo-6-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate;4-chloro-5-fluoropyrimidine;4-[(5-fluoropyrimidin-4-yl)amino]-1-[(6S)-6-methyl-5-[2-(3,4,5-trifluorophenyl)acetyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]pyrrolidin-2-one;phenyl N-(3,4,5-trifluorophenyl)carbamate
CID 159004046
4-(3-bicyclo[3.2.1]oct-2-enyl)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine;isocyanomethanamine;bis(4-[3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-en-8-yl]-4-oxobutanenitrile);oxolane;phenyl carbonochloridate;phenyl N-(isocyanomethyl)carbamate
CID 167672565

Frequently Asked Questions

What is the IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?
The IUPAC name of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride (CID 167674304) is 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride.
What is the SMILES notation for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?
The canonical SMILES for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride is CCNC(=O)Oc1ccccc1.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)NCC(F)(F)F.Cc1cnc(Nc2cnn(C)c2Cl)nc1C1=CC2CCC(C1)N2C(=O)OC(C)(C)C.Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?
The InChIKey is AFDPIRQWCDXHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O2.C19H21ClF3N7O.C16H19ClN6.C9H11NO2.ClH.6H2/c1-12-10-23-19(25-16-11-24-27(5)18(16)22)26-17(12)13-8-14-6-7-15(9-13)28(14)20(29)30-21(2,3)4;1-10-7-24-17(27-14-8-26-29(2)16(14)20)28-15(10)11-5-12-3-4-13(6-11)30(12)18(31)25-9-19(21,22)23;1-9-7-18-16(21-13-8-19-23(2)15(13)17)22-14(9)10-5-11-3-4-12(6-10)20-11;1-2-10-9(11)12-8-6-4-3-5-7-8;;;;;;;/h8,10-11,14-15H,6-7,9H2,1-5H3,(H,23,25,26);5,7-8,12-13H,3-4,6,9H2,1-2H3,(H,25,31)(H,24,27,28);5,7-8,11-12,20H,3-4,6H2,1-2H3,(H,18,21,22);3-7H,2H2,1H3,(H,10,11);7*1H.
What are the key properties of 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride?
4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride has a molecular weight of 1431.38 g/mol, XLogP of 14.79, 12 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)-N-(5-chloro-1-methylpyrazol-4-yl)-5-methylpyrimidin-2-amine;tert-butyl 3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate;3-[2-[(5-chloro-1-methylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxamide;molecular hydrogen;phenyl N-ethylcarbamate;hydrochloride is sourced from PubChem (CID 167674304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).