N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

C22H25ClFN5O3 — CID 159697789

IUPACN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCN1CC(Cc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CC1=O
InChIInChI=1S/C22H25ClFN5O3/c1-28-10-13(7-21(28)31)6-20-25-9-15-4-5-29(11-18(15)26-20)22(32)27-19(12-30)14-2-3-16(23)17(24)8-14/h2-3,8-9,13,19,30H,4-7,10-12H2,1H3,(H,27,32)/t13?,19-/m1/s1
InChIKeyMXFSUXPSOFLLDX-GAGCMDECSA-N
MW461.93 g/mol
LogP2.09
Rot. Bonds5

About N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide

N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 159697789) has the molecular formula C22H25ClFN5O3 and a molecular weight of 461.93 g/mol. Its IUPAC name is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID159697789
Molecular FormulaC22H25ClFN5O3
Molecular Weight461.93 g/mol
Exact Mass461.16
IUPAC NameN-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCN1CC(Cc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CC1=O
InChIInChI=1S/C22H25ClFN5O3/c1-28-10-13(7-21(28)31)6-20-25-9-15-4-5-29(11-18(15)26-20)22(32)27-19(12-30)14-2-3-16(23)17(24)8-14/h2-3,8-9,13,19,30H,4-7,10-12H2,1H3,(H,27,32)/t13?,19-/m1/s1
InChIKeyMXFSUXPSOFLLDX-GAGCMDECSA-N
XLogP2.09
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.93
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-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-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 159697789) is N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CN1CC(Cc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(Cl)c(F)c2)CC3)CC1=O.
What is the InChIKey of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is MXFSUXPSOFLLDX-GAGCMDECSA-N. The full InChI is InChI=1S/C22H25ClFN5O3/c1-28-10-13(7-21(28)31)6-20-25-9-15-4-5-29(11-18(15)26-20)22(32)27-19(12-30)14-2-3-16(23)17(24)8-14/h2-3,8-9,13,19,30H,4-7,10-12H2,1H3,(H,27,32)/t13?,19-/m1/s1.
What are the key properties of N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 461.93 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-[(1-methyl-5-oxopyrrolidin-3-yl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 159697789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).