2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine

C30H45N7O3 — CID 143899310

About 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine

2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine (PubChem CID 143899310) has the molecular formula C30H45N7O3 and a molecular weight of 551.74 g/mol. Its IUPAC name is 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine
• PubChem CID: 143899310
• Molecular Formula: C30H45N7O3
• Molecular Weight: 551.74 g/mol
• Exact Mass: 551.36
• IUPAC Name: 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine
• SMILES: CCN(CC)CCNc1nc(NC2CCN(Cc3c(NC)cccc3OC)CC2)c2cc(OC)c(OC)cc2n1
• InChI: InChI=1S/C30H45N7O3/c1-7-36(8-2)17-14-32-30-34-25-19-28(40-6)27(39-5)18-22(25)29(35-30)33-21-12-15-37(16-13-21)20-23-24(31-3)10-9-11-26(23)38-4/h9-11,18-19,21,31H,7-8,12-17,20H2,1-6H3,(H2,32,33,34,35)
• InChIKey: BDVYSIJLWKAVQB-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 96.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.74
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine?

The IUPAC name of 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine (CID 143899310) is 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine?

The canonical SMILES for 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine is CCN(CC)CCNc1nc(NC2CCN(Cc3c(NC)cccc3OC)CC2)c2cc(OC)c(OC)cc2n1.

What is the InChIKey of 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine?

The InChIKey is BDVYSIJLWKAVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N7O3/c1-7-36(8-2)17-14-32-30-34-25-19-28(40-6)27(39-5)18-22(25)29(35-30)33-21-12-15-37(16-13-21)20-23-24(31-3)10-9-11-26(23)38-4/h9-11,18-19,21,31H,7-8,12-17,20H2,1-6H3,(H2,32,33,34,35).

What are the key properties of 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine?

2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine has a molecular weight of 551.74 g/mol, XLogP of 4.53, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[2-(diethylamino)ethyl]-6,7-dimethoxy-4-N-[1-[[2-methoxy-6-(methylamino)phenyl]methyl]piperidin-4-yl]quinazoline-2,4-diamine is sourced from PubChem (CID 143899310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).