2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

C20H25F2N7O — CID 118179302

IUPAC2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIInChI=1S/C20H25F2N7O/c1-19(2)6-14(4-5-15(19)30)28-17-12(7-23)9-25-18(29-17)26-10-13-8-24-11-27-16(13)20(3,21)22/h8-9,11,14-15,30H,4-6,10H2,1-3H3,(H2,25,26,28,29)/t14-,15+/m1/s1
InChIKeyMJOKUCSYIXVPMB-CABCVRRESA-N
MW417.46 g/mol
LogP3.21
Rot. Bonds6

About 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile

2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 118179302) has the molecular formula C20H25F2N7O and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID118179302
Molecular FormulaC20H25F2N7O
Molecular Weight417.46 g/mol
Exact Mass417.21
IUPAC Name2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESCC(F)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1
InChIInChI=1S/C20H25F2N7O/c1-19(2)6-14(4-5-15(19)30)28-17-12(7-23)9-25-18(29-17)26-10-13-8-24-11-27-16(13)20(3,21)22/h8-9,11,14-15,30H,4-6,10H2,1-3H3,(H2,25,26,28,29)/t14-,15+/m1/s1
InChIKeyMJOKUCSYIXVPMB-CABCVRRESA-N
XLogP3.21
TPSA119.64 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile (CID 118179302) is 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is CC(F)(F)c1ncncc1CNc1ncc(C#N)c(N[C@@H]2CC[C@H](O)C(C)(C)C2)n1.
What is the InChIKey of 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MJOKUCSYIXVPMB-CABCVRRESA-N. The full InChI is InChI=1S/C20H25F2N7O/c1-19(2)6-14(4-5-15(19)30)28-17-12(7-23)9-25-18(29-17)26-10-13-8-24-11-27-16(13)20(3,21)22/h8-9,11,14-15,30H,4-6,10H2,1-3H3,(H2,25,26,28,29)/t14-,15+/m1/s1.
What are the key properties of 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 417.46 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,1-difluoroethyl)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 118179302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).