4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

C30H41N7O3S — CID 76760989

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C30H41N7O3S/c1-41(39,40)28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)
InChIKeyPVLUDVQVWWGGKJ-UHFFFAOYSA-N
MW579.77 g/mol
LogP3.51
Rot. Bonds10

About 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760989) has the molecular formula C30H41N7O3S and a molecular weight of 579.77 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID76760989
Molecular FormulaC30H41N7O3S
Molecular Weight579.77 g/mol
Exact Mass579.30
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C30H41N7O3S/c1-41(39,40)28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37)
InChIKeyPVLUDVQVWWGGKJ-UHFFFAOYSA-N
XLogP3.51
TPSA152.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.77
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 76760989) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CS(=O)(=O)c1ncccc1CNc1ncc(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-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is PVLUDVQVWWGGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N7O3S/c1-41(39,40)28-21(3-2-8-32-28)16-34-29-35-17-24(14-31)27(37-29)36-18-30-11-20-9-22(12-30)26(23(10-20)13-30)33-15-19-4-6-25(38)7-5-19/h2-3,8,17,19-20,22-23,25-26,33,38H,4-7,9-13,15-16,18H2,1H3,(H2,34,35,36,37).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 579.77 g/mol, XLogP of 3.51, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-methylsulfonyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).