N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C20H21Cl2N7O — CID 118030039

IUPACN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N7O/c1-12(13-3-4-16(21)17(22)7-13)25-20(30)29-6-5-14-8-23-19(27-18(14)11-29)26-15-9-24-28(2)10-15/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,30)(H,23,26,27)/t12-/m1/s1
InChIKeyJPPZQBFIHPEKKB-GFCCVEGCSA-N
MW446.34 g/mol
LogP4.09
Rot. Bonds4

About N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 118030039) has the molecular formula C20H21Cl2N7O and a molecular weight of 446.34 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID118030039
Molecular FormulaC20H21Cl2N7O
Molecular Weight446.34 g/mol
Exact Mass445.12
IUPAC NameN-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESC[C@@H](NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N7O/c1-12(13-3-4-16(21)17(22)7-13)25-20(30)29-6-5-14-8-23-19(27-18(14)11-29)26-15-9-24-28(2)10-15/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,30)(H,23,26,27)/t12-/m1/s1
InChIKeyJPPZQBFIHPEKKB-GFCCVEGCSA-N
XLogP4.09
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-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-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 118030039) is N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is C[C@@H](NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is JPPZQBFIHPEKKB-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21Cl2N7O/c1-12(13-3-4-16(21)17(22)7-13)25-20(30)29-6-5-14-8-23-19(27-18(14)11-29)26-15-9-24-28(2)10-15/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,25,30)(H,23,26,27)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 446.34 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 118030039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).