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

C31H43N7OS — CID 76760813

IUPAC2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)
InChIKeyIBASXJCALNBKEI-UHFFFAOYSA-N
MW561.80 g/mol
LogP5.21
Rot. Bonds11

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

2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760813) has the molecular formula C31H43N7OS and a molecular weight of 561.80 g/mol. Its IUPAC name is 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
PubChem CID76760813
Molecular FormulaC31H43N7OS
Molecular Weight561.80 g/mol
Exact Mass561.32
IUPAC Name2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile
SMILESCCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38)
InChIKeyIBASXJCALNBKEI-UHFFFAOYSA-N
XLogP5.21
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.80
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile (CID 76760813) is 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is CCSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1.
What is the InChIKey of 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
The InChIKey is IBASXJCALNBKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7OS/c1-2-40-29-22(4-3-9-33-29)17-35-30-36-18-25(15-32)28(38-30)37-19-31-12-21-10-23(13-31)27(24(11-21)14-31)34-16-20-5-7-26(39)8-6-20/h3-4,9,18,20-21,23-24,26-27,34,39H,2,5-8,10-14,16-17,19H2,1H3,(H2,35,36,37,38).
What are the key properties of 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile?
2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile has a molecular weight of 561.80 g/mol, XLogP of 5.21, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylsulfanyl-3-pyridinyl)methylamino]-4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).