N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide

C31H29N9O3 — CID 57334573

About N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide

N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (PubChem CID 57334573) has the molecular formula C31H29N9O3 and a molecular weight of 575.63 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
• PubChem CID: 57334573
• Molecular Formula: C31H29N9O3
• Molecular Weight: 575.63 g/mol
• Exact Mass: 575.24
• IUPAC Name: N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide
• SMILES: CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5ccnnc5)cc4n3)cc2)cc1
• InChI: InChI=1S/C31H29N9O3/c1-39(2)30(41)21-5-9-25(10-6-21)36-31(42)35-24-7-3-20(4-8-24)28-37-26-17-23(22-11-12-33-34-19-22)18-32-27(26)29(38-28)40-13-15-43-16-14-40/h3-12,17-19H,13-16H2,1-2H3,(H2,35,36,42)
• InChIKey: SELZEVZYIPDHKS-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 138.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.63
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?

The IUPAC name of N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide (CID 57334573) is N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide.

What is the SMILES notation for N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?

The canonical SMILES for N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is CN(C)C(=O)c1ccc(NC(=O)Nc2ccc(-c3nc(N4CCOCC4)c4ncc(-c5ccnnc5)cc4n3)cc2)cc1.

What is the InChIKey of N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?

The InChIKey is SELZEVZYIPDHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N9O3/c1-39(2)30(41)21-5-9-25(10-6-21)36-31(42)35-24-7-3-20(4-8-24)28-37-26-17-23(22-11-12-33-34-19-22)18-32-27(26)29(38-28)40-13-15-43-16-14-40/h3-12,17-19H,13-16H2,1-2H3,(H2,35,36,42).

What are the key properties of N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide?

N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide has a molecular weight of 575.63 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylpyrido[3,2-d]pyrimidin-2-yl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 57334573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).