N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

C37H39N5O3S — CID 155777428

IUPACN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C4CC4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C37H39N5O3S/c1-25-5-14-32(15-6-25)46(44,45)42-24-34(27-7-9-28(10-8-27)37(43)40(4)31-12-13-31)33-22-30(23-38-36(33)42)29-11-16-35(26(2)21-29)41-19-17-39(3)18-20-41/h5-11,14-16,21-24,31H,12-13,17-20H2,1-4H3
InChIKeyHOPQHTYZVFMJSF-UHFFFAOYSA-N
MW633.82 g/mol
LogP6.21
Rot. Bonds7

About N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide

N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 155777428) has the molecular formula C37H39N5O3S and a molecular weight of 633.82 g/mol. Its IUPAC name is N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID155777428
Molecular FormulaC37H39N5O3S
Molecular Weight633.82 g/mol
Exact Mass633.28
IUPAC NameN-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C4CC4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1
InChIInChI=1S/C37H39N5O3S/c1-25-5-14-32(15-6-25)46(44,45)42-24-34(27-7-9-28(10-8-27)37(43)40(4)31-12-13-31)33-22-30(23-38-36(33)42)29-11-16-35(26(2)21-29)41-19-17-39(3)18-20-41/h5-11,14-16,21-24,31H,12-13,17-20H2,1-4H3
InChIKeyHOPQHTYZVFMJSF-UHFFFAOYSA-N
XLogP6.21
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 155777428) is N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1ccc(S(=O)(=O)n2cc(-c3ccc(C(=O)N(C)C4CC4)cc3)c3cc(-c4ccc(N5CCN(C)CC5)c(C)c4)cnc32)cc1.
What is the InChIKey of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is HOPQHTYZVFMJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N5O3S/c1-25-5-14-32(15-6-25)46(44,45)42-24-34(27-7-9-28(10-8-27)37(43)40(4)31-12-13-31)33-22-30(23-38-36(33)42)29-11-16-35(26(2)21-29)41-19-17-39(3)18-20-41/h5-11,14-16,21-24,31H,12-13,17-20H2,1-4H3.
What are the key properties of N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 633.82 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-methyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 155777428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).