N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide

C27H33N7O3S — CID 166090812

IUPACN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccn(-c3cccc(NS(=O)(=O)C(C)C)c3)c2n1
InChIInChI=1S/C27H33N7O3S/c1-19(2)38(35,36)31-21-6-5-7-23(16-21)34-11-10-20-18-28-27(30-26(20)34)29-24-9-8-22(17-25(24)37-4)33-14-12-32(3)13-15-33/h5-11,16-19,31H,12-15H2,1-4H3,(H,28,29,30)
InChIKeyOVXHRZYBPQQBHN-UHFFFAOYSA-N
MW535.67 g/mol
LogP4.07
Rot. Bonds8

About N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (PubChem CID 166090812) has the molecular formula C27H33N7O3S and a molecular weight of 535.67 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
PubChem CID166090812
Molecular FormulaC27H33N7O3S
Molecular Weight535.67 g/mol
Exact Mass535.24
IUPAC NameN-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccn(-c3cccc(NS(=O)(=O)C(C)C)c3)c2n1
InChIInChI=1S/C27H33N7O3S/c1-19(2)38(35,36)31-21-6-5-7-23(16-21)34-11-10-20-18-28-27(30-26(20)34)29-24-9-8-22(17-25(24)37-4)33-14-12-32(3)13-15-33/h5-11,16-19,31H,12-15H2,1-4H3,(H,28,29,30)
InChIKeyOVXHRZYBPQQBHN-UHFFFAOYSA-N
XLogP4.07
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090666
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984
N-[5-fluoro-2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-7-[4-(propan-2-ylamino)sulfanylphenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 166090730
9-cyclopentyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-methylpurin-8-one
CID 67159293
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
5-chloro-2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylthiophen-3-yl)pyrimidine-2,4-diamine
CID 129120281
tert-butyl N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6,7-dioxo-5H-pteridin-8-yl]phenyl]carbamate
CID 145331321
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxo-5-(4-phenylphenyl)pyrido[2,3-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122205448

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide (CID 166090812) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2ccn(-c3cccc(NS(=O)(=O)C(C)C)c3)c2n1.
What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
The InChIKey is OVXHRZYBPQQBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O3S/c1-19(2)38(35,36)31-21-6-5-7-23(16-21)34-11-10-20-18-28-27(30-26(20)34)29-24-9-8-22(17-25(24)37-4)33-14-12-32(3)13-15-33/h5-11,16-19,31H,12-15H2,1-4H3,(H,28,29,30).
What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide?
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide has a molecular weight of 535.67 g/mol, XLogP of 4.07, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 166090812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).