1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide

C28H31N9O4 — CID 71719130

IUPAC1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide
SMILESCNCCCCNC(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C28H31N9O4/c1-29-10-5-6-11-30-26(39)21-9-12-37(34-21)25-23-22(32-18-33-25)20(17-31-23)24(38)28(41)36-15-13-35(14-16-36)27(40)19-7-3-2-4-8-19/h2-4,7-9,12,17-18,29,31H,5-6,10-11,13-16H2,1H3,(H,30,39)
InChIKeyMMVUADGCCPNRDW-UHFFFAOYSA-N
MW557.62 g/mol
LogP1.04
Rot. Bonds10

About 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide

1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide (PubChem CID 71719130) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide
PubChem CID71719130
Molecular FormulaC28H31N9O4
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Name1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide
SMILESCNCCCCNC(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1
InChIInChI=1S/C28H31N9O4/c1-29-10-5-6-11-30-26(39)21-9-12-37(34-21)25-23-22(32-18-33-25)20(17-31-23)24(38)28(41)36-15-13-35(14-16-36)27(40)19-7-3-2-4-8-19/h2-4,7-9,12,17-18,29,31H,5-6,10-11,13-16H2,1H3,(H,30,39)
InChIKeyMMVUADGCCPNRDW-UHFFFAOYSA-N
XLogP1.04
TPSA158.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide (CID 71719130) is 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide is CNCCCCNC(=O)c1ccn(-c2ncnc3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1.
What is the InChIKey of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide?
The InChIKey is MMVUADGCCPNRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4/c1-29-10-5-6-11-30-26(39)21-9-12-37(34-21)25-23-22(32-18-33-25)20(17-31-23)24(38)28(41)36-15-13-35(14-16-36)27(40)19-7-3-2-4-8-19/h2-4,7-9,12,17-18,29,31H,5-6,10-11,13-16H2,1H3,(H,30,39).
What are the key properties of 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide?
1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 1.04, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]-N-[4-(methylamino)butyl]pyrazole-3-carboxamide is sourced from PubChem (CID 71719130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).