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

C35H43N7O5S — CID 155922251

IUPACN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1
InChIInChI=1S/C35H43N7O5S/c1-7-8-35(9-10-35)48(45,46)42-21-23(4)31-27(32(43)36-20-28-30(47-6)15-24(5)39-33(28)44)16-25(17-29(31)42)26-18-37-34(38-19-26)41-13-11-40(12-14-41)22(2)3/h7,15-19,21-22,28H,1,8-14,20H2,2-6H3,(H,36,43)
InChIKeyDXFPHCQJEGFGAU-UHFFFAOYSA-N
MW673.84 g/mol
LogP4.10
Rot. Bonds11

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

N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (PubChem CID 155922251) has the molecular formula C35H43N7O5S and a molecular weight of 673.84 g/mol. Its IUPAC name is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
PubChem CID155922251
Molecular FormulaC35H43N7O5S
Molecular Weight673.84 g/mol
Exact Mass673.30
IUPAC NameN-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide
SMILESC=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1
InChIInChI=1S/C35H43N7O5S/c1-7-8-35(9-10-35)48(45,46)42-21-23(4)31-27(32(43)36-20-28-30(47-6)15-24(5)39-33(28)44)16-25(17-29(31)42)26-18-37-34(38-19-26)41-13-11-40(12-14-41)22(2)3/h7,15-19,21-22,28H,1,8-14,20H2,2-6H3,(H,36,43)
InChIKeyDXFPHCQJEGFGAU-UHFFFAOYSA-N
XLogP4.10
TPSA139.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The IUPAC name of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide (CID 155922251) is N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide.
What is the SMILES notation for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The canonical SMILES for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCC4C(=O)N=C(C)C=C4OC)cc(-c4cnc(N5CCN(C(C)C)CC5)nc4)cc32)CC1.
What is the InChIKey of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
The InChIKey is DXFPHCQJEGFGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O5S/c1-7-8-35(9-10-35)48(45,46)42-21-23(4)31-27(32(43)36-20-28-30(47-6)15-24(5)39-33(28)44)16-25(17-29(31)42)26-18-37-34(38-19-26)41-13-11-40(12-14-41)22(2)3/h7,15-19,21-22,28H,1,8-14,20H2,2-6H3,(H,36,43).
What are the key properties of N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide?
N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide has a molecular weight of 673.84 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-methyl-2-oxo-3H-pyridin-3-yl)methyl]-3-methyl-6-[2-(4-propan-2-ylpiperazin-1-yl)pyrimidin-5-yl]-1-(1-prop-2-enylcyclopropyl)sulfonylindole-4-carboxamide is sourced from PubChem (CID 155922251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).