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

C22H27FN6O — CID 10295039

IUPAC2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6O/c23-18-5-3-16(4-6-18)17-7-10-29(11-8-17)21-19(13-24)20(25-9-12-30)27-22(28-21)26-14-15-1-2-15/h3-6,15,17,30H,1-2,7-12,14H2,(H2,25,26,27,28)
InChIKeyUFNWEBRZVIBAKV-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.10
Rot. Bonds8

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

2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (PubChem CID 10295039) has the molecular formula C22H27FN6O and a molecular weight of 410.50 g/mol. Its IUPAC name is 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
PubChem CID10295039
Molecular FormulaC22H27FN6O
Molecular Weight410.50 g/mol
Exact Mass410.22
IUPAC Name2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCC(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN6O/c23-18-5-3-16(4-6-18)17-7-10-29(11-8-17)21-19(13-24)20(25-9-12-30)27-22(28-21)26-14-15-1-2-15/h3-6,15,17,30H,1-2,7-12,14H2,(H2,25,26,27,28)
InChIKeyUFNWEBRZVIBAKV-UHFFFAOYSA-N
XLogP3.10
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile (CID 10295039) is 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is N#Cc1c(NCCO)nc(NCC2CC2)nc1N1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
The InChIKey is UFNWEBRZVIBAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O/c23-18-5-3-16(4-6-18)17-7-10-29(11-8-17)21-19(13-24)20(25-9-12-30)27-22(28-21)26-14-15-1-2-15/h3-6,15,17,30H,1-2,7-12,14H2,(H2,25,26,27,28).
What are the key properties of 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile?
2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile has a molecular weight of 410.50 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylamino)-4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 10295039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).