4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine

C31H44N10O3 — CID 58006242

About 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine (PubChem CID 58006242) has the molecular formula C31H44N10O3 and a molecular weight of 604.76 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-(1H-1,2,4-triazol-5-ylmethyl)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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine
• PubChem CID: 58006242
• Molecular Formula: C31H44N10O3
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.36
• IUPAC Name: 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine
• SMILES: COc1cc2nc(NCc3ncn[nH]3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
• InChI: InChI=1S/C31H44N10O3/c1-39(2)14-15-44-26-9-7-8-25(40(3)4)23(26)19-41-12-10-21(11-13-41)35-30-22-16-27(42-5)28(43-6)17-24(22)36-31(37-30)32-18-29-33-20-34-38-29/h7-9,16-17,20-21H,10-15,18-19H2,1-6H3,(H,33,34,38)(H2,32,35,36,37)
• InChIKey: POHYCCUPCWYCBK-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 128.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
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-(1H-1,2,4-triazol-5-ylmethyl)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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine (CID 58006242) is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)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-(1H-1,2,4-triazol-5-ylmethyl)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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine is COc1cc2nc(NCc3ncn[nH]3)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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine?

The InChIKey is POHYCCUPCWYCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N10O3/c1-39(2)14-15-44-26-9-7-8-25(40(3)4)23(26)19-41-12-10-21(11-13-41)35-30-22-16-27(42-5)28(43-6)17-24(22)36-31(37-30)32-18-29-33-20-34-38-29/h7-9,16-17,20-21H,10-15,18-19H2,1-6H3,(H,33,34,38)(H2,32,35,36,37).

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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine?

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 604.76 g/mol, XLogP of 3.46, 14 rotatable bonds, 3 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-(1H-1,2,4-triazol-5-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 58006242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).