N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide

C30H34N6O3S — CID 142145553

IUPACN-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide
SMILESC=C(/C=C\C(=C/C)C(=O)N1CCN(C)CC1)Nc1nccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIInChI=1S/C30H34N6O3S/c1-5-24(29(37)36-21-19-34(3)20-22-36)12-11-23(2)32-30-31-18-17-28(33-30)25-13-15-27(16-14-25)40(38,39)35(4)26-9-7-6-8-10-26/h5-18H,2,19-22H2,1,3-4H3,(H,31,32,33)/b12-11-,24-5+
InChIKeyKHCSUZFFKMNAKA-UEHABJLOSA-N
MW558.71 g/mol
LogP4.17
Rot. Bonds9

About N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide

N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide (PubChem CID 142145553) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide
PubChem CID142145553
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC NameN-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide
SMILESC=C(/C=C\C(=C/C)C(=O)N1CCN(C)CC1)Nc1nccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1
InChIInChI=1S/C30H34N6O3S/c1-5-24(29(37)36-21-19-34(3)20-22-36)12-11-23(2)32-30-31-18-17-28(33-30)25-13-15-27(16-14-25)40(38,39)35(4)26-9-7-6-8-10-26/h5-18H,2,19-22H2,1,3-4H3,(H,31,32,33)/b12-11-,24-5+
InChIKeyKHCSUZFFKMNAKA-UEHABJLOSA-N
XLogP4.17
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide (CID 142145553) is N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide is C=C(/C=C\C(=C/C)C(=O)N1CCN(C)CC1)Nc1nccc(-c2ccc(S(=O)(=O)N(C)c3ccccc3)cc2)n1.
What is the InChIKey of N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide?
The InChIKey is KHCSUZFFKMNAKA-UEHABJLOSA-N. The full InChI is InChI=1S/C30H34N6O3S/c1-5-24(29(37)36-21-19-34(3)20-22-36)12-11-23(2)32-30-31-18-17-28(33-30)25-13-15-27(16-14-25)40(38,39)35(4)26-9-7-6-8-10-26/h5-18H,2,19-22H2,1,3-4H3,(H,31,32,33)/b12-11-,24-5+.
What are the key properties of N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide?
N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide has a molecular weight of 558.71 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[2-[[(3Z,5E)-5-(4-methylpiperazine-1-carbonyl)hepta-1,3,5-trien-2-yl]amino]pyrimidin-4-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 142145553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).