N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide

C29H26N8O3S — CID 68579664

IUPACN-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(Nc3ccc4cn[nH]c4c3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C29H26N8O3S/c1-18-4-12-24(13-5-18)41(39,40)37-15-14-25-27(31-22-7-6-20-17-30-35-26(20)16-22)33-29(34-28(25)37)32-21-8-10-23(11-9-21)36(3)19(2)38/h4-17H,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyGHCGOCODLCVCHN-UHFFFAOYSA-N
MW566.65 g/mol
LogP5.32
Rot. Bonds7

About N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide

N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide (PubChem CID 68579664) has the molecular formula C29H26N8O3S and a molecular weight of 566.65 g/mol. Its IUPAC name is N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
PubChem CID68579664
Molecular FormulaC29H26N8O3S
Molecular Weight566.65 g/mol
Exact Mass566.18
IUPAC NameN-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide
SMILESCC(=O)N(C)c1ccc(Nc2nc(Nc3ccc4cn[nH]c4c3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1
InChIInChI=1S/C29H26N8O3S/c1-18-4-12-24(13-5-18)41(39,40)37-15-14-25-27(31-22-7-6-20-17-30-35-26(20)16-22)33-29(34-28(25)37)32-21-8-10-23(11-9-21)36(3)19(2)38/h4-17H,1-3H3,(H,30,35)(H2,31,32,33,34)
InChIKeyGHCGOCODLCVCHN-UHFFFAOYSA-N
XLogP5.32
TPSA137.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The IUPAC name of N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide (CID 68579664) is N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide.
What is the SMILES notation for N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The canonical SMILES for N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide is CC(=O)N(C)c1ccc(Nc2nc(Nc3ccc4cn[nH]c4c3)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3n2)cc1.
What is the InChIKey of N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
The InChIKey is GHCGOCODLCVCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O3S/c1-18-4-12-24(13-5-18)41(39,40)37-15-14-25-27(31-22-7-6-20-17-30-35-26(20)16-22)33-29(34-28(25)37)32-21-8-10-23(11-9-21)36(3)19(2)38/h4-17H,1-3H3,(H,30,35)(H2,31,32,33,34).
What are the key properties of N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide?
N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide has a molecular weight of 566.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indazol-6-ylamino)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]-N-methylacetamide is sourced from PubChem (CID 68579664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).