benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

C31H40N6O2 — CID 58325401

IUPACbenzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESN#Cc1cnc(NCC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(NC(=O)OCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C31H40N6O2/c32-16-26-18-34-29(33-17-21-7-3-1-4-8-21)37-28(26)35-20-31-13-23-11-24(14-31)27(25(12-23)15-31)36-30(38)39-19-22-9-5-2-6-10-22/h2,5-6,9-10,18,21,23-25,27H,1,3-4,7-8,11-15,17,19-20H2,(H,36,38)(H2,33,34,35,37)/t23?,24-,25+,27?,31?
InChIKeySBAKHYDBUFEDPZ-NUSSXNMYSA-N
MW528.70 g/mol
LogP5.87
Rot. Bonds9

About benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate

benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (PubChem CID 58325401) has the molecular formula C31H40N6O2 and a molecular weight of 528.70 g/mol. Its IUPAC name is benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
PubChem CID58325401
Molecular FormulaC31H40N6O2
Molecular Weight528.70 g/mol
Exact Mass528.32
IUPAC Namebenzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
SMILESN#Cc1cnc(NCC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(NC(=O)OCc1ccccc1)[C@@H](C3)C2
InChIInChI=1S/C31H40N6O2/c32-16-26-18-34-29(33-17-21-7-3-1-4-8-21)37-28(26)35-20-31-13-23-11-24(14-31)27(25(12-23)15-31)36-30(38)39-19-22-9-5-2-6-10-22/h2,5-6,9-10,18,21,23-25,27H,1,3-4,7-8,11-15,17,19-20H2,(H,36,38)(H2,33,34,35,37)/t23?,24-,25+,27?,31?
InChIKeySBAKHYDBUFEDPZ-NUSSXNMYSA-N
XLogP5.87
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.70
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 76761148
tert-butyl N-[(1S,3R)-5-[[[5-cyano-2-[(2-methoxyphenyl)methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58325023
4-[[[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]amino]methyl]cyclohexane-1-carboxamide
CID 58325080
benzyl (2R,4R)-1-[(1S,3R)-5-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]-2-adamantyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58325140
4-[[(3R,5S)-4-amino-1-adamantyl]methylamino]-2-[(2-cyanophenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324820
4-[[(3R,5S)-4-(benzylamino)-1-adamantyl]methylamino]-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325191
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-(piperidin-4-ylmethylamino)-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58324937
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 143949334
4-[(4-amino-1-adamantyl)methylamino]-2-[(2-methoxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 76761088
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(2-chloro-5-hydroxyphenyl)methylamino]pyrimidine-5-carbonitrile
CID 58324878
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[[2-(difluoromethoxy)phenyl]methylamino]pyrimidine-5-carbonitrile
CID 58325404
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[[4-[(4,4-difluorocyclohexyl)amino]cyclohexyl]amino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
CID 58325287

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The IUPAC name of benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate (CID 58325401) is benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The canonical SMILES for benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is N#Cc1cnc(NCC2CCCCC2)nc1NCC12CC3C[C@H](C1)C(NC(=O)OCc1ccccc1)[C@@H](C3)C2.
What is the InChIKey of benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
The InChIKey is SBAKHYDBUFEDPZ-NUSSXNMYSA-N. The full InChI is InChI=1S/C31H40N6O2/c32-16-26-18-34-29(33-17-21-7-3-1-4-8-21)37-28(26)35-20-31-13-23-11-24(14-31)27(25(12-23)15-31)36-30(38)39-19-22-9-5-2-6-10-22/h2,5-6,9-10,18,21,23-25,27H,1,3-4,7-8,11-15,17,19-20H2,(H,36,38)(H2,33,34,35,37)/t23?,24-,25+,27?,31?.
What are the key properties of benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate?
benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate has a molecular weight of 528.70 g/mol, XLogP of 5.87, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3R)-5-[[[5-cyano-2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate is sourced from PubChem (CID 58325401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).