4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine

C32H44N8O3S — CID 58006267

IUPAC4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3cncs3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C32H44N8O3S/c1-38(2)14-15-43-28-9-7-8-27(39(3)4)25(28)20-40-12-10-22(11-13-40)35-31-24-16-29(41-5)30(42-6)17-26(24)36-32(37-31)34-19-23-18-33-21-44-23/h7-9,16-18,21-22H,10-15,19-20H2,1-6H3,(H2,34,35,36,37)
InChIKeyZXVNYLKESYZVCW-UHFFFAOYSA-N
MW620.82 g/mol
LogP4.80
Rot. Bonds14

About 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine (PubChem CID 58006267) has the molecular formula C32H44N8O3S and a molecular weight of 620.82 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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine
PubChem CID58006267
Molecular FormulaC32H44N8O3S
Molecular Weight620.82 g/mol
Exact Mass620.33
IUPAC Name4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCc3cncs3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C32H44N8O3S/c1-38(2)14-15-43-28-9-7-8-27(39(3)4)25(28)20-40-12-10-22(11-13-40)35-31-24-16-29(41-5)30(42-6)17-26(24)36-32(37-31)34-19-23-18-33-21-44-23/h7-9,16-18,21-22H,10-15,19-20H2,1-6H3,(H2,34,35,36,37)
InChIKeyZXVNYLKESYZVCW-UHFFFAOYSA-N
XLogP4.80
TPSA100.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine with MolForge

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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-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine (CID 58006267) is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine is COc1cc2nc(NCc3cncs3)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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is ZXVNYLKESYZVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O3S/c1-38(2)14-15-43-28-9-7-8-27(39(3)4)25(28)20-40-12-10-22(11-13-40)35-31-24-16-29(41-5)30(42-6)17-26(24)36-32(37-31)34-19-23-18-33-21-44-23/h7-9,16-18,21-22H,10-15,19-20H2,1-6H3,(H2,34,35,36,37).
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-(1,3-thiazol-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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 620.82 g/mol, XLogP of 4.80, 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-(1,3-thiazol-5-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 58006267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).