2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

C26H35N7O2S — CID 118889482

IUPAC2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKeyZFVWPEWZIRRFOU-UHFFFAOYSA-N
MW509.68 g/mol
LogP4.56
Rot. Bonds7

About 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide

2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (PubChem CID 118889482) has the molecular formula C26H35N7O2S and a molecular weight of 509.68 g/mol. Its IUPAC name is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
PubChem CID118889482
Molecular FormulaC26H35N7O2S
Molecular Weight509.68 g/mol
Exact Mass509.26
IUPAC Name2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide
SMILESCc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1
InChIInChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30)
InChIKeyZFVWPEWZIRRFOU-UHFFFAOYSA-N
XLogP4.56
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 54.56
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 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The IUPAC name of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide (CID 118889482) is 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide.
What is the SMILES notation for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The canonical SMILES for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(NS(=O)(=O)C(C)(C)C)c1.
What is the InChIKey of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
The InChIKey is ZFVWPEWZIRRFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N7O2S/c1-19-18-27-25(29-20-9-11-23(12-10-20)33-15-13-32(5)14-16-33)30-24(19)28-21-7-6-8-22(17-21)31-36(34,35)26(2,3)4/h6-12,17-18,31H,13-16H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide?
2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide has a molecular weight of 509.68 g/mol, XLogP of 4.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 118889482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).