4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile

C22H25FN6O — CID 69035346

IUPAC4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESCN(c1nc(NCCO)nc(N2CC=C(c3ccc(F)cc3)CC2)c1C#N)C1CC1
InChIInChI=1S/C22H25FN6O/c1-28(18-6-7-18)20-19(14-24)21(27-22(26-20)25-10-13-30)29-11-8-16(9-12-29)15-2-4-17(23)5-3-15/h2-5,8,18,30H,6-7,9-13H2,1H3,(H,25,26,27)
InChIKeyGNWUHGDYYQEXHN-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.78
Rot. Bonds7

About 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile

4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 69035346) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID69035346
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESCN(c1nc(NCCO)nc(N2CC=C(c3ccc(F)cc3)CC2)c1C#N)C1CC1
InChIInChI=1S/C22H25FN6O/c1-28(18-6-7-18)20-19(14-24)21(27-22(26-20)25-10-13-30)29-11-8-16(9-12-29)15-2-4-17(23)5-3-15/h2-5,8,18,30H,6-7,9-13H2,1H3,(H,25,26,27)
InChIKeyGNWUHGDYYQEXHN-UHFFFAOYSA-N
XLogP2.78
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,4-diamino-6-[[(1S)-1-(7-fluoro-4-oxo-1-phenylquinolizin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 162647440
2,4-diamino-6-[[(1S)-1-[1-(3,5-difluorophenyl)-7-fluoro-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162656074
2,4-diamino-6-[[(1S)-1-[3-cyclopropyl-7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162660965
2,4-diamino-6-[[(1S)-1-[7-fluoro-1-(4-fluorophenyl)-4-oxoquinolizin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 162643029
2-[Ethyl-[2-(octylamino)-6-phenyl-pyrimidin-4-yl]amino]ethanol
CID 5276795
4-Amino-6-(4-fluorophenyl)-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
CID 155812235
2-(Cyclopropylmethyl-amino)-4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-6-(2-hydroxy-ethylamino)-pyrimidine-5-carbonitrile
CID 10273036
2-Cyclopropylamino-4-[4-(4-fluoro-phenyl)-piperazin-1-yl]-6-(2-hydroxy-ethylamino)-pyrimidine-5-carbonitrile
CID 10294220
2-(Cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
CID 10295039
4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-2,6-bis-(2-hydroxy-ethylamino)-pyrimidine-5-carbonitrile
CID 18753197
4-(cyclopropylmethyl-amino)-6-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxy-ethylamino)-pyrimidine-5-carbonitrile
CID 18753208
4-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2,6-bis-(2-hydroxy-ethylamino)-pyrimidine-5-carbonitrile
CID 18753236

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 69035346) is 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is CN(c1nc(NCCO)nc(N2CC=C(c3ccc(F)cc3)CC2)c1C#N)C1CC1.
What is the InChIKey of 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is GNWUHGDYYQEXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-28(18-6-7-18)20-19(14-24)21(27-22(26-20)25-10-13-30)29-11-8-16(9-12-29)15-2-4-17(23)5-3-15/h2-5,8,18,30H,6-7,9-13H2,1H3,(H,25,26,27).
What are the key properties of 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 408.48 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(methyl)amino]-6-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 69035346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).