3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

C26H35N7O2S — CID 129046576

IUPAC3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-5-20-18-27-26(29-21-9-11-23(12-10-21)33-15-13-32(4)14-16-33)30-25(20)28-22-7-6-8-24(17-22)36(34,35)31-19(2)3/h6-12,17-19,31H,5,13-16H2,1-4H3,(H2,27,28,29,30)
InChIKeyBDGDQLHBSLFEMI-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.96
Rot. Bonds9

About 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide

3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (PubChem CID 129046576) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
PubChem CID129046576
Molecular FormulaC26H35N7O2S
Molecular Weight509.68 g/mol
Exact Mass509.26
IUPAC Name3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
SMILESCCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-5-20-18-27-26(29-21-9-11-23(12-10-21)33-15-13-32(4)14-16-33)30-25(20)28-22-7-6-8-24(17-22)36(34,35)31-19(2)3/h6-12,17-19,31H,5,13-16H2,1-4H3,(H2,27,28,29,30)
InChIKeyBDGDQLHBSLFEMI-UHFFFAOYSA-N
XLogP3.96
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.96
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 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide (CID 129046576) is 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is CCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)C)c1.
What is the InChIKey of 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
The InChIKey is BDGDQLHBSLFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-5-20-18-27-26(29-21-9-11-23(12-10-21)33-15-13-32(4)14-16-33)30-25(20)28-22-7-6-8-24(17-22)36(34,35)31-19(2)3/h6-12,17-19,31H,5,13-16H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide?
3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide has a molecular weight of 509.68 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 129046576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).