2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile

C17H23F2N5O — CID 66576881

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H23F2N5O/c18-17(19)6-4-12(5-7-17)23-16-21-10-11(9-20)15(24-16)22-13-2-1-3-14(25)8-13/h10,12-14,25H,1-8H2,(H2,21,22,23,24)/t13-,14+/m1/s1
InChIKeyPCOFGOFQFVKJQQ-KGLIPLIRSA-N
MW351.40 g/mol
LogP3.05
Rot. Bonds4

About 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile

2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 66576881) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID66576881
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1
InChIInChI=1S/C17H23F2N5O/c18-17(19)6-4-12(5-7-17)23-16-21-10-11(9-20)15(24-16)22-13-2-1-3-14(25)8-13/h10,12-14,25H,1-8H2,(H2,21,22,23,24)/t13-,14+/m1/s1
InChIKeyPCOFGOFQFVKJQQ-KGLIPLIRSA-N
XLogP3.05
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-((1R,3S)-3-hydroxycyclohexylamino)-2-(4-(2,2,2-trifluoroethoxy)cyclohexyl-amino)pyrimidine-5-carboxamide
CID 66575842
2-(4,4-difluorocyclohexylamino)-4-((1R,3S)-3-hydroxycyclohexylamino)pyrimidine-5-carboxamide
CID 66575928
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237429
2-(cyclohexylamino)-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237573
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 75512521
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 11856531
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 66576879
4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237197
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237235
4-[[(1R,3R)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carboxamide
CID 71237317
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237424
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile
CID 71237478

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile (CID 66576881) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@H](O)C1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PCOFGOFQFVKJQQ-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23F2N5O/c18-17(19)6-4-12(5-7-17)23-16-21-10-11(9-20)15(24-16)22-13-2-1-3-14(25)8-13/h10,12-14,25H,1-8H2,(H2,21,22,23,24)/t13-,14+/m1/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 66576881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).