2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

C31H38ClN7 — CID 143949334

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C#N)CC1)[C@@H](C3)C2
InChIInChI=1S/C31H38ClN7/c32-27-4-2-1-3-23(27)17-36-30-37-18-26(15-34)29(39-30)38-19-31-11-22-9-24(12-31)28(25(10-22)13-31)35-16-21-7-5-20(14-33)6-8-21/h1-4,18,20-22,24-25,28,35H,5-13,16-17,19H2,(H2,36,37,38,39)/t20?,21?,22?,24-,25+,28?,31?
InChIKeyLYZJUHZAZOHUAY-ZKUFWXLESA-N
MW544.15 g/mol
LogP6.14
Rot. Bonds9

About 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 143949334) has the molecular formula C31H38ClN7 and a molecular weight of 544.15 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID143949334
Molecular FormulaC31H38ClN7
Molecular Weight544.15 g/mol
Exact Mass543.29
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C#N)CC1)[C@@H](C3)C2
InChIInChI=1S/C31H38ClN7/c32-27-4-2-1-3-23(27)17-36-30-37-18-26(15-34)29(39-30)38-19-31-11-22-9-24(12-31)28(25(10-22)13-31)35-16-21-7-5-20(14-33)6-8-21/h1-4,18,20-22,24-25,28,35H,5-13,16-17,19H2,(H2,36,37,38,39)/t20?,21?,22?,24-,25+,28?,31?
InChIKeyLYZJUHZAZOHUAY-ZKUFWXLESA-N
XLogP6.14
TPSA109.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.15
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 143949334) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(C#N)CC1)[C@@H](C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is LYZJUHZAZOHUAY-ZKUFWXLESA-N. The full InChI is InChI=1S/C31H38ClN7/c32-27-4-2-1-3-23(27)17-36-30-37-18-26(15-34)29(39-30)38-19-31-11-22-9-24(12-31)28(25(10-22)13-31)35-16-21-7-5-20(14-33)6-8-21/h1-4,18,20-22,24-25,28,35H,5-13,16-17,19H2,(H2,36,37,38,39)/t20?,21?,22?,24-,25+,28?,31?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 544.15 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-cyanocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143949334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).