4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide

C29H30N10O — CID 18354427

IUPAC4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccnn4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C
InChIInChI=1S/C29H30N10O/c1-20(26-18-38(16-15-37(26)2)29(40)34-22-7-4-3-5-8-22)33-28-30-14-12-27(35-28)39-19-31-24-17-21(10-11-25(24)39)23-9-6-13-32-36-23/h3-14,17,19-20,26H,15-16,18H2,1-2H3,(H,34,40)(H,30,33,35)
InChIKeyPDLNQEBNCUXANZ-UHFFFAOYSA-N
MW534.63 g/mol
LogP3.92
Rot. Bonds6

About 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide

4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide (PubChem CID 18354427) has the molecular formula C29H30N10O and a molecular weight of 534.63 g/mol. Its IUPAC name is 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
PubChem CID18354427
Molecular FormulaC29H30N10O
Molecular Weight534.63 g/mol
Exact Mass534.26
IUPAC Name4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide
SMILESCC(Nc1nccc(-n2cnc3cc(-c4cccnn4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C
InChIInChI=1S/C29H30N10O/c1-20(26-18-38(16-15-37(26)2)29(40)34-22-7-4-3-5-8-22)33-28-30-14-12-27(35-28)39-19-31-24-17-21(10-11-25(24)39)23-9-6-13-32-36-23/h3-14,17,19-20,26H,15-16,18H2,1-2H3,(H,34,40)(H,30,33,35)
InChIKeyPDLNQEBNCUXANZ-UHFFFAOYSA-N
XLogP3.92
TPSA116.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.63
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The IUPAC name of 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide (CID 18354427) is 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide is CC(Nc1nccc(-n2cnc3cc(-c4cccnn4)ccc32)n1)C1CN(C(=O)Nc2ccccc2)CCN1C.
What is the InChIKey of 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
The InChIKey is PDLNQEBNCUXANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N10O/c1-20(26-18-38(16-15-37(26)2)29(40)34-22-7-4-3-5-8-22)33-28-30-14-12-27(35-28)39-19-31-24-17-21(10-11-25(24)39)23-9-6-13-32-36-23/h3-14,17,19-20,26H,15-16,18H2,1-2H3,(H,34,40)(H,30,33,35).
What are the key properties of 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide?
4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide has a molecular weight of 534.63 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-phenyl-3-[1-[[4-(5-pyridazin-3-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 18354427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).