3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C30H33ClN6O3S — CID 163247457

IUPAC3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C30H33ClN6O3S/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-41(38,39)23-8-6-7-21(32)17-23)40-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35)
InChIKeyFFEOZUQBUBCPSK-UHFFFAOYSA-N
MW593.15 g/mol
LogP5.85
Rot. Bonds8

About 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 163247457) has the molecular formula C30H33ClN6O3S and a molecular weight of 593.15 g/mol. Its IUPAC name is 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID163247457
Molecular FormulaC30H33ClN6O3S
Molecular Weight593.15 g/mol
Exact Mass592.20
IUPAC Name3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NS(=O)(=O)c2cccc(N)c2)n1
InChIInChI=1S/C30H33ClN6O3S/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-41(38,39)23-8-6-7-21(32)17-23)40-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35)
InChIKeyFFEOZUQBUBCPSK-UHFFFAOYSA-N
XLogP5.85
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.15
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)sulfanyl-4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 167004955
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170397168
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
3-amino-N-[4-(2-methylphenyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 163247412
N-[4-(2-chloro-6-methylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247143
2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170395186
1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
CID 163247355
N-[4-methoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 170393410
3-[2-(benzenesulfonamido)-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxy-4-chlorobenzoic acid
CID 163248006

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 163247457) is 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2cc(N3CCN(C)CC3)ccc2Cl)nc(NS(=O)(=O)c2cccc(N)c2)n1.
What is the InChIKey of 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is FFEOZUQBUBCPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3S/c1-20(2)24-9-4-5-10-25(24)27-19-29(34-30(33-27)35-41(38,39)23-8-6-7-21(32)17-23)40-28-18-22(11-12-26(28)31)37-15-13-36(3)14-16-37/h4-12,17-20H,13-16,32H2,1-3H3,(H,33,34,35).
What are the key properties of 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 593.15 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 163247457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).