2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

C33H48N8O3S — CID 70953469

IUPAC2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCC3=NCCS3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H48N8O3S/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/h7-9,20-21,23H,10-19,22H2,1-6H3,(H2,35,36,37,38)
InChIKeyYLTYAKSDLWCATF-UHFFFAOYSA-N
MW636.87 g/mol
LogP4.68
Rot. Bonds15

About 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 70953469) has the molecular formula C33H48N8O3S and a molecular weight of 636.87 g/mol. Its IUPAC name is 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID70953469
Molecular FormulaC33H48N8O3S
Molecular Weight636.87 g/mol
Exact Mass636.36
IUPAC Name2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCC3=NCCS3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H48N8O3S/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/h7-9,20-21,23H,10-19,22H2,1-6H3,(H2,35,36,37,38)
InChIKeyYLTYAKSDLWCATF-UHFFFAOYSA-N
XLogP4.68
TPSA99.61 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.87
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine (CID 70953469) is 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCCC3=NCCS3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC.
What is the InChIKey of 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is YLTYAKSDLWCATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O3S/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/h7-9,20-21,23H,10-19,22H2,1-6H3,(H2,35,36,37,38).
What are the key properties of 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine?
2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 636.87 g/mol, XLogP of 4.68, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(4,5-dihydro-1,3-thiazol-2-yl)ethyl]-4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 70953469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).