4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine

C33H47N9O3 — CID 58006238

About 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine (PubChem CID 58006238) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine
• PubChem CID: 58006238
• Molecular Formula: C33H47N9O3
• Molecular Weight: 617.80 g/mol
• Exact Mass: 617.38
• IUPAC Name: 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine
• SMILES: COc1cc2nc(NCc3cn(C)cn3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
• InChI: InChI=1S/C33H47N9O3/c1-39(2)15-16-45-29-10-8-9-28(40(3)4)26(29)21-42-13-11-23(12-14-42)36-32-25-17-30(43-6)31(44-7)18-27(25)37-33(38-32)34-19-24-20-41(5)22-35-24/h8-10,17-18,20,22-23H,11-16,19,21H2,1-7H3,(H2,34,36,37,38)
• InChIKey: XGTMSTQOJSJUAQ-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 105.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.80
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine?

The IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine (CID 58006238) is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine.

What is the SMILES notation for 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine?

The canonical SMILES for 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine is COc1cc2nc(NCc3cn(C)cn3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC.

What is the InChIKey of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine?

The InChIKey is XGTMSTQOJSJUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O3/c1-39(2)15-16-45-29-10-8-9-28(40(3)4)26(29)21-42-13-11-23(12-14-42)36-32-25-17-30(43-6)31(44-7)18-27(25)37-33(38-32)34-19-24-20-41(5)22-35-24/h8-10,17-18,20,22-23H,11-16,19,21H2,1-7H3,(H2,34,36,37,38).

What are the key properties of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine?

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine has a molecular weight of 617.80 g/mol, XLogP of 4.08, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[(1-methylimidazol-4-yl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 58006238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).