2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

C20H25F2N7O2 — CID 123844887

IUPAC2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1
InChIInChI=1S/C20H25F2N7O2/c1-19(30)5-3-15(4-6-19)28-16-13(7-23)9-25-18(29-16)26-10-14-8-24-12-27-17(14)31-11-20(2,21)22/h8-9,12,15,30H,3-6,10-11H2,1-2H3,(H2,25,26,28,29)
InChIKeyWCUDKQCNAOSMKS-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.89
Rot. Bonds8

About 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (PubChem CID 123844887) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
PubChem CID123844887
Molecular FormulaC20H25F2N7O2
Molecular Weight433.46 g/mol
Exact Mass433.20
IUPAC Name2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1
InChIInChI=1S/C20H25F2N7O2/c1-19(30)5-3-15(4-6-19)28-16-13(7-23)9-25-18(29-16)26-10-14-8-24-12-27-17(14)31-11-20(2,21)22/h8-9,12,15,30H,3-6,10-11H2,1-2H3,(H2,25,26,28,29)
InChIKeyWCUDKQCNAOSMKS-UHFFFAOYSA-N
XLogP2.89
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile (CID 123844887) is 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1.
What is the InChIKey of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is WCUDKQCNAOSMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-19(30)5-3-15(4-6-19)28-16-13(7-23)9-25-18(29-16)26-10-14-8-24-12-27-17(14)31-11-20(2,21)22/h8-9,12,15,30H,3-6,10-11H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile?
2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 433.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123844887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).