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

C32H45N7OS — CID 76760810

IUPAC4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)
InChIKeyWUXGYBADOQHIAC-UHFFFAOYSA-N
MW575.83 g/mol
LogP5.60
Rot. Bonds11

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

4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 76760810) has the molecular formula C32H45N7OS and a molecular weight of 575.83 g/mol. Its IUPAC name is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
PubChem CID76760810
Molecular FormulaC32H45N7OS
Molecular Weight575.83 g/mol
Exact Mass575.34
IUPAC Name4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile
SMILESCC(C)Sc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NCC2CCC(O)CC2)C(C4)C3)n1
InChIInChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39)
InChIKeyWUXGYBADOQHIAC-UHFFFAOYSA-N
XLogP5.60
TPSA118.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.83
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile (CID 76760810) is 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is CC(C)Sc1ncccc1CNc1ncc(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-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is WUXGYBADOQHIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N7OS/c1-20(2)41-30-23(4-3-9-34-30)17-36-31-37-18-26(15-33)29(39-31)38-19-32-12-22-10-24(13-32)28(25(11-22)14-32)35-16-21-5-7-27(40)8-6-21/h3-4,9,18,20-22,24-25,27-28,35,40H,5-8,10-14,16-17,19H2,1-2H3,(H2,36,37,38,39).
What are the key properties of 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile?
4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 575.83 g/mol, XLogP of 5.60, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-hydroxycyclohexyl)methylamino]-1-adamantyl]methylamino]-2-[(2-propan-2-ylsulfanyl-3-pyridinyl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 76760810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).