4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile

C31H42N6OS — CID 76760918

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37)
InChIKeyAZLTUVHOOBTHPS-UHFFFAOYSA-N
MW546.79 g/mol
LogP5.43
Rot. Bonds10

About 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760918) has the molecular formula C31H42N6OS and a molecular weight of 546.79 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID76760918
Molecular FormulaC31H42N6OS
Molecular Weight546.79 g/mol
Exact Mass546.31
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile
SMILESCSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37)
InChIKeyAZLTUVHOOBTHPS-UHFFFAOYSA-N
XLogP5.43
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile (CID 76760918) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile is CSc1ccccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1.
What is the InChIKey of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is AZLTUVHOOBTHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6OS/c1-39-27-5-3-2-4-22(27)17-34-30-35-18-25(15-32)29(37-30)36-19-31-12-21-10-23(13-31)28(24(11-21)14-31)33-16-20-6-8-26(38)9-7-20/h2-5,18,20-21,23-24,26,28,33,38H,6-14,16-17,19H2,1H3,(H2,34,35,36,37).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 546.79 g/mol, XLogP of 5.43, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfanylphenyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).