4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

C32H25ClN6O3S — CID 90101931

IUPAC4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(N)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C32H25ClN6O3S/c1-38(31(40)21-14-16-22(34)17-15-21)24-9-7-8-23(18-24)36-32-35-19-28(33)30(37-32)27-20-39(29-13-6-5-12-26(27)29)43(41,42)25-10-3-2-4-11-25/h2-20H,34H2,1H3,(H,35,36,37)
InChIKeyJSIGROKWYDNUPQ-UHFFFAOYSA-N
MW609.11 g/mol
LogP6.59
Rot. Bonds7

About 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide

4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (PubChem CID 90101931) has the molecular formula C32H25ClN6O3S and a molecular weight of 609.11 g/mol. Its IUPAC name is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
PubChem CID90101931
Molecular FormulaC32H25ClN6O3S
Molecular Weight609.11 g/mol
Exact Mass608.14
IUPAC Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(N)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1
InChIInChI=1S/C32H25ClN6O3S/c1-38(31(40)21-14-16-22(34)17-15-21)24-9-7-8-23(18-24)36-32-35-19-28(33)30(37-32)27-20-39(29-13-6-5-12-26(27)29)43(41,42)25-10-3-2-4-11-25/h2-20H,34H2,1H3,(H,35,36,37)
InChIKeyJSIGROKWYDNUPQ-UHFFFAOYSA-N
XLogP6.59
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.11
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide (CID 90101931) is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is CN(C(=O)c1ccc(N)cc1)c1cccc(Nc2ncc(Cl)c(-c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)n2)c1.
What is the InChIKey of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
The InChIKey is JSIGROKWYDNUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN6O3S/c1-38(31(40)21-14-16-22(34)17-15-21)24-9-7-8-23(18-24)36-32-35-19-28(33)30(37-32)27-20-39(29-13-6-5-12-26(27)29)43(41,42)25-10-3-2-4-11-25/h2-20H,34H2,1H3,(H,35,36,37).
What are the key properties of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide?
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide has a molecular weight of 609.11 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]phenyl]-N-methylbenzamide is sourced from PubChem (CID 90101931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).