N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H26ClF3N6O — CID 140687675

IUPACN-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(Nc1ncc2c(n1)CN(C(=O)NC1CN(C)CC1c1ccc(Cl)c(F)c1)CC2)C(F)F
InChIInChI=1S/C22H26ClF3N6O/c1-12(20(25)26)28-21-27-8-14-5-6-32(11-18(14)29-21)22(33)30-19-10-31(2)9-15(19)13-3-4-16(23)17(24)7-13/h3-4,7-8,12,15,19-20H,5-6,9-11H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyZGFADRWIXAAYEC-UHFFFAOYSA-N
MW482.94 g/mol
LogP3.50
Rot. Bonds5

About N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 140687675) has the molecular formula C22H26ClF3N6O and a molecular weight of 482.94 g/mol. Its IUPAC name is N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID140687675
Molecular FormulaC22H26ClF3N6O
Molecular Weight482.94 g/mol
Exact Mass482.18
IUPAC NameN-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(Nc1ncc2c(n1)CN(C(=O)NC1CN(C)CC1c1ccc(Cl)c(F)c1)CC2)C(F)F
InChIInChI=1S/C22H26ClF3N6O/c1-12(20(25)26)28-21-27-8-14-5-6-32(11-18(14)29-21)22(33)30-19-10-31(2)9-15(19)13-3-4-16(23)17(24)7-13/h3-4,7-8,12,15,19-20H,5-6,9-11H2,1-2H3,(H,30,33)(H,27,28,29)
InChIKeyZGFADRWIXAAYEC-UHFFFAOYSA-N
XLogP3.50
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 140687675) is N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(Nc1ncc2c(n1)CN(C(=O)NC1CN(C)CC1c1ccc(Cl)c(F)c1)CC2)C(F)F.
What is the InChIKey of N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is ZGFADRWIXAAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N6O/c1-12(20(25)26)28-21-27-8-14-5-6-32(11-18(14)29-21)22(33)30-19-10-31(2)9-15(19)13-3-4-16(23)17(24)7-13/h3-4,7-8,12,15,19-20H,5-6,9-11H2,1-2H3,(H,30,33)(H,27,28,29).
What are the key properties of N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 482.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]-2-(1,1-difluoropropan-2-ylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 140687675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).