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

C23H27ClN6 — CID 58324948

IUPAC4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Cl)cc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27ClN6/c24-19-3-1-14(2-4-19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-15-5-16(8-23)20(26)17(6-15)9-23/h1-4,12,15-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t15?,16-,17+,20?,23?
InChIKeyPHAWNBRJDRKNIE-CGJNBCPZSA-N
MW422.96 g/mol
LogP4.18
Rot. Bonds6

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

4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 58324948) has the molecular formula C23H27ClN6 and a molecular weight of 422.96 g/mol. Its IUPAC name is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID58324948
Molecular FormulaC23H27ClN6
Molecular Weight422.96 g/mol
Exact Mass422.20
IUPAC Name4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NCc2ccc(Cl)cc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2
InChIInChI=1S/C23H27ClN6/c24-19-3-1-14(2-4-19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-15-5-16(8-23)20(26)17(6-15)9-23/h1-4,12,15-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t15?,16-,17+,20?,23?
InChIKeyPHAWNBRJDRKNIE-CGJNBCPZSA-N
XLogP4.18
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile (CID 58324948) is 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(NCc2ccc(Cl)cc2)nc1NCC12CC3C[C@H](C1)C(N)[C@@H](C3)C2.
What is the InChIKey of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PHAWNBRJDRKNIE-CGJNBCPZSA-N. The full InChI is InChI=1S/C23H27ClN6/c24-19-3-1-14(2-4-19)11-27-22-28-12-18(10-25)21(30-22)29-13-23-7-15-5-16(8-23)20(26)17(6-15)9-23/h1-4,12,15-17,20H,5-9,11,13,26H2,(H2,27,28,29,30)/t15?,16-,17+,20?,23?.
What are the key properties of 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 422.96 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S,5R)-4-amino-1-adamantyl]methylamino]-2-[(4-chlorophenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 58324948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).