N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

C25H31N7O2S — CID 118889460

IUPACN-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C25H31N7O2S/c1-18-17-26-25(28-19-8-10-22(11-9-19)32-14-12-31(2)13-15-32)29-24(18)27-21-4-3-5-23(16-21)35(33,34)30-20-6-7-20/h3-5,8-11,16-17,20,30H,6-7,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyDQWYJXLCLAWHHO-UHFFFAOYSA-N
MW493.64 g/mol
LogP3.46
Rot. Bonds8

About N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide

N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 118889460) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID118889460
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC NameN-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C25H31N7O2S/c1-18-17-26-25(28-19-8-10-22(11-9-19)32-14-12-31(2)13-15-32)29-24(18)27-21-4-3-5-23(16-21)35(33,34)30-20-6-7-20/h3-5,8-11,16-17,20,30H,6-7,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyDQWYJXLCLAWHHO-UHFFFAOYSA-N
XLogP3.46
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 118889460) is N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is DQWYJXLCLAWHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2S/c1-18-17-26-25(28-19-8-10-22(11-9-19)32-14-12-31(2)13-15-32)29-24(18)27-21-4-3-5-23(16-21)35(33,34)30-20-6-7-20/h3-5,8-11,16-17,20,30H,6-7,12-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 493.64 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 118889460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).