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

C33H46N8O3S — CID 58006143

IUPAC4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCc3nccs3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H46N8O3S/c1-39(2)17-18-44-28-9-7-8-27(40(3)4)25(28)22-41-15-11-23(12-16-41)36-32-24-20-29(42-5)30(43-6)21-26(24)37-33(38-32)35-13-10-31-34-14-19-45-31/h7-9,14,19-21,23H,10-13,15-18,22H2,1-6H3,(H2,35,36,37,38)
InChIKeyZBDOSSQPJLGSKU-UHFFFAOYSA-N
MW634.85 g/mol
LogP4.84
Rot. Bonds15

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

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine (PubChem CID 58006143) has the molecular formula C33H46N8O3S and a molecular weight of 634.85 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-[2-(1,3-thiazol-2-yl)ethyl]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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine
PubChem CID58006143
Molecular FormulaC33H46N8O3S
Molecular Weight634.85 g/mol
Exact Mass634.34
IUPAC Name4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCc3nccs3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H46N8O3S/c1-39(2)17-18-44-28-9-7-8-27(40(3)4)25(28)22-41-15-11-23(12-16-41)36-32-24-20-29(42-5)30(43-6)21-26(24)37-33(38-32)35-13-10-31-34-14-19-45-31/h7-9,14,19-21,23H,10-13,15-18,22H2,1-6H3,(H2,35,36,37,38)
InChIKeyZBDOSSQPJLGSKU-UHFFFAOYSA-N
XLogP4.84
TPSA100.14 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.85
LogP ≤ 54.84
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-[2-(1,3-thiazol-2-yl)ethyl]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-[2-(1,3-thiazol-2-yl)ethyl]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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine (CID 58006143) is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]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-[2-(1,3-thiazol-2-yl)ethyl]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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine is COc1cc2nc(NCCc3nccs3)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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine?
The InChIKey is ZBDOSSQPJLGSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N8O3S/c1-39(2)17-18-44-28-9-7-8-27(40(3)4)25(28)22-41-15-11-23(12-16-41)36-32-24-20-29(42-5)30(43-6)21-26(24)37-33(38-32)35-13-10-31-34-14-19-45-31/h7-9,14,19-21,23H,10-13,15-18,22H2,1-6H3,(H2,35,36,37,38).
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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine?
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-2-N-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine has a molecular weight of 634.85 g/mol, XLogP of 4.84, 15 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-[2-(1,3-thiazol-2-yl)ethyl]quinazoline-2,4-diamine is sourced from PubChem (CID 58006143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).