4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline

C32H31N9O2S — CID 68997711

IUPAC4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline
SMILESCN1CCN(c2ncc(-c3cc4c(-c5cn(C)nc5-c5ccc(N)cc5)ccnc4n3S(=O)(=O)c3ccccc3)cn2)CC1
InChIInChI=1S/C32H31N9O2S/c1-38-14-16-40(17-15-38)32-35-19-23(20-36-32)29-18-27-26(28-21-39(2)37-30(28)22-8-10-24(33)11-9-22)12-13-34-31(27)41(29)44(42,43)25-6-4-3-5-7-25/h3-13,18-21H,14-17,33H2,1-2H3
InChIKeyXHPGEAOKCFMEQI-UHFFFAOYSA-N
MW605.73 g/mol
LogP4.13
Rot. Bonds6

About 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline

4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline (PubChem CID 68997711) has the molecular formula C32H31N9O2S and a molecular weight of 605.73 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline
PubChem CID68997711
Molecular FormulaC32H31N9O2S
Molecular Weight605.73 g/mol
Exact Mass605.23
IUPAC Name4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline
SMILESCN1CCN(c2ncc(-c3cc4c(-c5cn(C)nc5-c5ccc(N)cc5)ccnc4n3S(=O)(=O)c3ccccc3)cn2)CC1
InChIInChI=1S/C32H31N9O2S/c1-38-14-16-40(17-15-38)32-35-19-23(20-36-32)29-18-27-26(28-21-39(2)37-30(28)22-8-10-24(33)11-9-22)12-13-34-31(27)41(29)44(42,43)25-6-4-3-5-7-25/h3-13,18-21H,14-17,33H2,1-2H3
InChIKeyXHPGEAOKCFMEQI-UHFFFAOYSA-N
XLogP4.13
TPSA128.06 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.73
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline (CID 68997711) is 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline is CN1CCN(c2ncc(-c3cc4c(-c5cn(C)nc5-c5ccc(N)cc5)ccnc4n3S(=O)(=O)c3ccccc3)cn2)CC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline?
The InChIKey is XHPGEAOKCFMEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N9O2S/c1-38-14-16-40(17-15-38)32-35-19-23(20-36-32)29-18-27-26(28-21-39(2)37-30(28)22-8-10-24(33)11-9-22)12-13-34-31(27)41(29)44(42,43)25-6-4-3-5-7-25/h3-13,18-21H,14-17,33H2,1-2H3.
What are the key properties of 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline?
4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline has a molecular weight of 605.73 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-2-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]pyrrolo[2,3-b]pyridin-4-yl]-1-methylpyrazol-3-yl]aniline is sourced from PubChem (CID 68997711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).