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

C26H36N7O2S+ — CID 86326795

IUPACN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)/p+1
InChIKeyJVDOKQYTTYUYDV-UHFFFAOYSA-O
MW510.69 g/mol
LogP2.68
Rot. Bonds7

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

N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 86326795) has the molecular formula C26H36N7O2S+ and a molecular weight of 510.69 g/mol. Its IUPAC name is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID86326795
Molecular FormulaC26H36N7O2S+
Molecular Weight510.69 g/mol
Exact Mass510.26
IUPAC NameN-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)/p+1
InChIKeyJVDOKQYTTYUYDV-UHFFFAOYSA-O
XLogP2.68
TPSA103.69 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.69
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide (CID 86326795) is N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is Cc1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is JVDOKQYTTYUYDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-22(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-23(17-21)36(34,35)31-26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)/p+1.
What are the key properties of N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide?
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 510.69 g/mol, XLogP of 2.68, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-4-ium-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 86326795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).