2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate

C20H28F2N6O2 — CID 123560330

IUPAC2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate
SMILESC=C(CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1)/C(=N/C)OCC(C)(F)F
InChIInChI=1S/C20H28F2N6O2/c1-13(17(24-4)30-12-20(3,21)22)10-25-18-26-11-14(9-23)16(28-18)27-15-5-7-19(2,29)8-6-15/h11,15,29H,1,5-8,10,12H2,2-4H3,(H2,25,26,27,28)/b24-17-
InChIKeyUZIBODPWECNDJC-ULJHMMPZSA-N
MW422.48 g/mol
LogP3.12
Rot. Bonds8

About 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate

2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate (PubChem CID 123560330) has the molecular formula C20H28F2N6O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate.

Molecular Properties

Compound Name2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate
PubChem CID123560330
Molecular FormulaC20H28F2N6O2
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate
SMILESC=C(CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1)/C(=N/C)OCC(C)(F)F
InChIInChI=1S/C20H28F2N6O2/c1-13(17(24-4)30-12-20(3,21)22)10-25-18-26-11-14(9-23)16(28-18)27-15-5-7-19(2,29)8-6-15/h11,15,29H,1,5-8,10,12H2,2-4H3,(H2,25,26,27,28)/b24-17-
InChIKeyUZIBODPWECNDJC-ULJHMMPZSA-N
XLogP3.12
TPSA115.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate?
The IUPAC name of 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate (CID 123560330) is 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate.
What is the SMILES notation for 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate?
The canonical SMILES for 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate is C=C(CNc1ncc(C#N)c(NC2CCC(C)(O)CC2)n1)/C(=N/C)OCC(C)(F)F.
What is the InChIKey of 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate?
The InChIKey is UZIBODPWECNDJC-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H28F2N6O2/c1-13(17(24-4)30-12-20(3,21)22)10-25-18-26-11-14(9-23)16(28-18)27-15-5-7-19(2,29)8-6-15/h11,15,29H,1,5-8,10,12H2,2-4H3,(H2,25,26,27,28)/b24-17-.
What are the key properties of 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate?
2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate has a molecular weight of 422.48 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 2-[[[5-cyano-4-[(4-hydroxy-4-methylcyclohexyl)amino]pyrimidin-2-yl]amino]methyl]-N-methylprop-2-enimidate is sourced from PubChem (CID 123560330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).