N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide

C21H21N7O4 — CID 22166443

IUPACN-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)C(NC(=O)c1c[nH]c2nc(N3CCN(C=O)CC3)ncc2c1=O)c1ccccc1
InChIInChI=1S/C21H21N7O4/c22-18(31)16(13-4-2-1-3-5-13)25-20(32)15-11-23-19-14(17(15)30)10-24-21(26-19)28-8-6-27(12-29)7-9-28/h1-5,10-12,16H,6-9H2,(H2,22,31)(H,25,32)(H,23,24,26,30)
InChIKeyFGBUCVNAJKJIQX-UHFFFAOYSA-N
MW435.44 g/mol
LogP-0.45
Rot. Bonds6

About N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide

N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22166443) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID22166443
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC NameN-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESNC(=O)C(NC(=O)c1c[nH]c2nc(N3CCN(C=O)CC3)ncc2c1=O)c1ccccc1
InChIInChI=1S/C21H21N7O4/c22-18(31)16(13-4-2-1-3-5-13)25-20(32)15-11-23-19-14(17(15)30)10-24-21(26-19)28-8-6-27(12-29)7-9-28/h1-5,10-12,16H,6-9H2,(H2,22,31)(H,25,32)(H,23,24,26,30)
InChIKeyFGBUCVNAJKJIQX-UHFFFAOYSA-N
XLogP-0.45
TPSA154.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide (CID 22166443) is N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide is NC(=O)C(NC(=O)c1c[nH]c2nc(N3CCN(C=O)CC3)ncc2c1=O)c1ccccc1.
What is the InChIKey of N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is FGBUCVNAJKJIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4/c22-18(31)16(13-4-2-1-3-5-13)25-20(32)15-11-23-19-14(17(15)30)10-24-21(26-19)28-8-6-27(12-29)7-9-28/h1-5,10-12,16H,6-9H2,(H2,22,31)(H,25,32)(H,23,24,26,30).
What are the key properties of N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide?
N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 435.44 g/mol, XLogP of -0.45, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxo-1-phenylethyl)-2-(4-formylpiperazin-1-yl)-5-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22166443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).