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

C23H29ClFN5O — CID 158703555

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(Cl)c(F)c1)[C@@H]1CCCN1)CC2
InChIInChI=1S/C23H29ClFN5O/c1-14(2)10-21-27-12-16-7-9-30(13-20(16)28-21)23(31)29-22(19-4-3-8-26-19)15-5-6-17(24)18(25)11-15/h5-6,11-12,14,19,22,26H,3-4,7-10,13H2,1-2H3,(H,29,31)/t19-,22-/m0/s1
InChIKeyIHVMSPQIKIRIIJ-UGKGYDQZSA-N
MW445.97 g/mol
LogP4.03
Rot. Bonds5

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

N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (PubChem CID 158703555) has the molecular formula C23H29ClFN5O and a molecular weight of 445.97 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
PubChem CID158703555
Molecular FormulaC23H29ClFN5O
Molecular Weight445.97 g/mol
Exact Mass445.20
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(Cl)c(F)c1)[C@@H]1CCCN1)CC2
InChIInChI=1S/C23H29ClFN5O/c1-14(2)10-21-27-12-16-7-9-30(13-20(16)28-21)23(31)29-22(19-4-3-8-26-19)15-5-6-17(24)18(25)11-15/h5-6,11-12,14,19,22,26H,3-4,7-10,13H2,1-2H3,(H,29,31)/t19-,22-/m0/s1
InChIKeyIHVMSPQIKIRIIJ-UGKGYDQZSA-N
XLogP4.03
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.97
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide (CID 158703555) is N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is CC(C)Cc1ncc2c(n1)CN(C(=O)N[C@@H](c1ccc(Cl)c(F)c1)[C@@H]1CCCN1)CC2.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
The InChIKey is IHVMSPQIKIRIIJ-UGKGYDQZSA-N. The full InChI is InChI=1S/C23H29ClFN5O/c1-14(2)10-21-27-12-16-7-9-30(13-20(16)28-21)23(31)29-22(19-4-3-8-26-19)15-5-6-17(24)18(25)11-15/h5-6,11-12,14,19,22,26H,3-4,7-10,13H2,1-2H3,(H,29,31)/t19-,22-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide?
N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide has a molecular weight of 445.97 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-[(2S)-pyrrolidin-2-yl]methyl]-2-(2-methylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 158703555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).