N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

C32H37N7O5S — CID 139543687

About N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide

N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 139543687) has the molecular formula C32H37N7O5S and a molecular weight of 631.76 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• PubChem CID: 139543687
• Molecular Formula: C32H37N7O5S
• Molecular Weight: 631.76 g/mol
• Exact Mass: 631.26
• IUPAC Name: N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
• SMILES: C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4cnc(N5CCNCC5)nc4)cc32)CC1
• InChI: InChI=1S/C32H37N7O5S/c1-5-6-32(7-8-32)45(42,43)39-19-20(2)28-24(29(40)34-18-25-27(44-4)13-21(3)37-30(25)41)14-22(15-26(28)39)23-16-35-31(36-17-23)38-11-9-33-10-12-38/h5,13-17,19,33H,1,6-12,18H2,2-4H3,(H,34,40)(H,37,41)
• InChIKey: YZSOCIPVCZREEX-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 151.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.76
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 139543687) is N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4cnc(N5CCNCC5)nc4)cc32)CC1.

What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

The InChIKey is YZSOCIPVCZREEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O5S/c1-5-6-32(7-8-32)45(42,43)39-19-20(2)28-24(29(40)34-18-25-27(44-4)13-21(3)37-30(25)41)14-22(15-26(28)39)23-16-35-31(36-17-23)38-11-9-33-10-12-38/h5,13-17,19,33H,1,6-12,18H2,2-4H3,(H,34,40)(H,37,41).

What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?

N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 631.76 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-3-methyl-6-(2-piperazin-1-ylpyrimidin-5-yl)-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 139543687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).