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

C17H23F2N5O — CID 71237724

IUPAC2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@@H]1CO
InChIInChI=1S/C17H23F2N5O/c18-17(19)6-4-13(5-7-17)22-16-21-9-12(8-20)15(24-16)23-14-3-1-2-11(14)10-25/h9,11,13-14,25H,1-7,10H2,(H2,21,22,23,24)/t11-,14-/m1/s1
InChIKeyORGDOULVTLNDDS-BXUZGUMPSA-N
MW351.40 g/mol
LogP2.91
Rot. Bonds5

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

2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237724) 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,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237724
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@@H]1CO
InChIInChI=1S/C17H23F2N5O/c18-17(19)6-4-13(5-7-17)22-16-21-9-12(8-20)15(24-16)23-14-3-1-2-11(14)10-25/h9,11,13-14,25H,1-7,10H2,(H2,21,22,23,24)/t11-,14-/m1/s1
InChIKeyORGDOULVTLNDDS-BXUZGUMPSA-N
XLogP2.91
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile (CID 71237724) is 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(F)(F)CC2)nc1N[C@@H]1CCC[C@@H]1CO.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is ORGDOULVTLNDDS-BXUZGUMPSA-N. The full InChI is InChI=1S/C17H23F2N5O/c18-17(19)6-4-13(5-7-17)22-16-21-9-12(8-20)15(24-16)23-14-3-1-2-11(14)10-25/h9,11,13-14,25H,1-7,10H2,(H2,21,22,23,24)/t11-,14-/m1/s1.
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile?
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 351.40 g/mol, XLogP of 2.91, 5 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,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).