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

C30H38ClFN6 — CID 58324991

IUPAC2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(F)CC1)[C@@H](C3)C2
InChIInChI=1S/C30H38ClFN6/c31-26-4-2-1-3-21(26)16-35-29-36-17-24(14-33)28(38-29)37-18-30-11-20-9-22(12-30)27(23(10-20)13-30)34-15-19-5-7-25(32)8-6-19/h1-4,17,19-20,22-23,25,27,34H,5-13,15-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,25?,27?,30?
InChIKeySHUNUCVPIDQILY-WXUVQQEDSA-N
MW537.13 g/mol
LogP6.34
Rot. Bonds9

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

2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324991) has the molecular formula C30H38ClFN6 and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID58324991
Molecular FormulaC30H38ClFN6
Molecular Weight537.13 g/mol
Exact Mass536.28
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(F)CC1)[C@@H](C3)C2
InChIInChI=1S/C30H38ClFN6/c31-26-4-2-1-3-21(26)16-35-29-36-17-24(14-33)28(38-29)37-18-30-11-20-9-22(12-30)27(23(10-20)13-30)34-15-19-5-7-25(32)8-6-19/h1-4,17,19-20,22-23,25,27,34H,5-13,15-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,25?,27?,30?
InChIKeySHUNUCVPIDQILY-WXUVQQEDSA-N
XLogP6.34
TPSA85.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 58324991) is 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccccc2Cl)nc1NCC12CC3C[C@H](C1)C(NCC1CCC(F)CC1)[C@@H](C3)C2.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is SHUNUCVPIDQILY-WXUVQQEDSA-N. The full InChI is InChI=1S/C30H38ClFN6/c31-26-4-2-1-3-21(26)16-35-29-36-17-24(14-33)28(38-29)37-18-30-11-20-9-22(12-30)27(23(10-20)13-30)34-15-19-5-7-25(32)8-6-19/h1-4,17,19-20,22-23,25,27,34H,5-13,15-16,18H2,(H2,35,36,37,38)/t19?,20?,22-,23+,25?,27?,30?.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 537.13 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-[[(3R,5S)-4-[(4-fluorocyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).