2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile

C21H26FN7O — CID 10273036

IUPAC2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN7O/c22-16-3-5-17(6-4-16)28-8-10-29(11-9-28)20-18(13-23)19(24-7-12-30)26-21(27-20)25-14-15-1-2-15/h3-6,15,30H,1-2,7-12,14H2,(H2,24,25,26,27)
InChIKeyMLLHCQYZLJRAMG-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.04
Rot. Bonds8

About 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile

2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 10273036) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID10273036
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H26FN7O/c22-16-3-5-17(6-4-16)28-8-10-29(11-9-28)20-18(13-23)19(24-7-12-30)26-21(27-20)25-14-15-1-2-15/h3-6,15,30H,1-2,7-12,14H2,(H2,24,25,26,27)
InChIKeyMLLHCQYZLJRAMG-UHFFFAOYSA-N
XLogP2.04
TPSA100.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(2-hydroxyethylamino)-9-isopropylpurine core C6-substituents, 65
CID 51049527
5-[[4-[3-(2-Hydroxyethylamino)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 149900510
5-Amino-4-morpholino-6-(phenylamino)pyrimidine-2-carbonitrile
CID 44565776
2-[4-[6-(4-Fluorophenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 4382074
2-[4-[6-(2-Fluorophenyl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanol
CID 5091019
6-N-(2-morpholin-4-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 117094602
4-({3-[4-(4-Fluorophenyl)piperazin-1-YL]propyl}amino)-6-(morpholin-4-YL)pyrimidine-5-carbonitrile
CID 132337207
2-[[2-(3,4-Difluoroanilino)-6-methylpyrimidin-4-yl]amino]ethanol
CID 134158275
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

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 10273036) is 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is N#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is MLLHCQYZLJRAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O/c22-16-3-5-17(6-4-16)28-8-10-29(11-9-28)20-18(13-23)19(24-7-12-30)26-21(27-20)25-14-15-1-2-15/h3-6,15,30H,1-2,7-12,14H2,(H2,24,25,26,27).
What are the key properties of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 2.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperazin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 10273036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).