4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

C30H34N8O2 — CID 46869517

About 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide

4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (PubChem CID 46869517) has the molecular formula C30H34N8O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
• PubChem CID: 46869517
• Molecular Formula: C30H34N8O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.28
• IUPAC Name: 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
• SMILES: CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCCC3)c2)c1
• InChI: InChI=1S/C30H34N8O2/c1-37(2)18-25(36-29-24-11-7-10-23(28(31)39)27(24)33-19-34-29)20-8-6-9-22(16-20)35-30(40)21-12-13-32-26(17-21)38-14-4-3-5-15-38/h6-13,16-17,19,25H,3-5,14-15,18H2,1-2H3,(H2,31,39)(H,35,40)(H,33,34,36)
• InChIKey: POQNJRCZSQACTE-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?

The IUPAC name of 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide (CID 46869517) is 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide.

What is the SMILES notation for 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?

The canonical SMILES for 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is CN(C)CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccnc(N3CCCCC3)c2)c1.

What is the InChIKey of 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?

The InChIKey is POQNJRCZSQACTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O2/c1-37(2)18-25(36-29-24-11-7-10-23(28(31)39)27(24)33-19-34-29)20-8-6-9-22(16-20)35-30(40)21-12-13-32-26(17-21)38-14-4-3-5-15-38/h6-13,16-17,19,25H,3-5,14-15,18H2,1-2H3,(H2,31,39)(H,35,40)(H,33,34,36).

What are the key properties of 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide?

4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 538.66 g/mol, XLogP of 4.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(dimethylamino)-1-[3-[(2-piperidin-1-ylpyridine-4-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 46869517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).