6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile

C18H22FN5O — CID 167871744

IUPAC6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N[C@H]2CCCC[C@H]2CC(=O)N2CCC=C(F)C2)ncn1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-7-24(11-14)18(25)8-13-4-1-2-6-16(13)23-17-9-15(10-20)21-12-22-17/h5,9,12-13,16H,1-4,6-8,11H2,(H,21,22,23)/t13-,16-/m0/s1
InChIKeyGMQJMRIHZWBSJZ-BBRMVZONSA-N
MW343.41 g/mol
LogP2.79
Rot. Bonds4

About 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile

6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile (PubChem CID 167871744) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile
PubChem CID167871744
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile
SMILESN#Cc1cc(N[C@H]2CCCC[C@H]2CC(=O)N2CCC=C(F)C2)ncn1
InChIInChI=1S/C18H22FN5O/c19-14-5-3-7-24(11-14)18(25)8-13-4-1-2-6-16(13)23-17-9-15(10-20)21-12-22-17/h5,9,12-13,16H,1-4,6-8,11H2,(H,21,22,23)/t13-,16-/m0/s1
InChIKeyGMQJMRIHZWBSJZ-BBRMVZONSA-N
XLogP2.79
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile
CID 167990005
N-(6-cyanopyrimidin-4-yl)cyclopropanesulfonamide
CID 163271055
2-[2-[(6-methylpyrimidin-4-yl)amino]cyclobutyl]acetic acid;2,2,2-trifluoroacetic acid
CID 167864778
3-[(6-cyanopyrimidin-4-yl)amino]propanamide
CID 126973504
6-(2-cyclobutylethylamino)pyrimidine-4-carbonitrile
CID 115143093
1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137333282
4-[(2-ethylcyclohexyl)amino]pyridine-2-carbonitrile
CID 62926226
6-ethoxy-N-(2-ethylcyclohexyl)pyrimidin-4-amine
CID 66328400
trans-(1S,2S)-2-[(6-piperidin-1-ylpyrimidin-4-yl)amino]cyclohexan-1-ol
CID 133495426
6-(methylamino)pyrimidine-4-carbonitrile
CID 22498876
5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 133291219
2-[(5-cyano-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 133365711

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile (CID 167871744) is 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile is N#Cc1cc(N[C@H]2CCCC[C@H]2CC(=O)N2CCC=C(F)C2)ncn1.
What is the InChIKey of 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile?
The InChIKey is GMQJMRIHZWBSJZ-BBRMVZONSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-14-5-3-7-24(11-14)18(25)8-13-4-1-2-6-16(13)23-17-9-15(10-20)21-12-22-17/h5,9,12-13,16H,1-4,6-8,11H2,(H,21,22,23)/t13-,16-/m0/s1.
What are the key properties of 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile?
6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile has a molecular weight of 343.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 167871744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).