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

C33H47N9O3 — CID 58006172

IUPAC4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCc3cnc[nH]3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H47N9O3/c1-40(2)16-17-45-29-9-7-8-28(41(3)4)26(29)21-42-14-11-23(12-15-42)37-32-25-18-30(43-5)31(44-6)19-27(25)38-33(39-32)35-13-10-24-20-34-22-36-24/h7-9,18-20,22-23H,10-17,21H2,1-6H3,(H,34,36)(H2,35,37,38,39)
InChIKeyLUJGQCBRXYXSEX-UHFFFAOYSA-N
MW617.80 g/mol
LogP4.11
Rot. Bonds15

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

4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 58006172) has the molecular formula C33H47N9O3 and a molecular weight of 617.80 g/mol. Its IUPAC name is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
PubChem CID58006172
Molecular FormulaC33H47N9O3
Molecular Weight617.80 g/mol
Exact Mass617.38
IUPAC Name4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine
SMILESCOc1cc2nc(NCCc3cnc[nH]3)nc(NC3CCN(Cc4c(OCCN(C)C)cccc4N(C)C)CC3)c2cc1OC
InChIInChI=1S/C33H47N9O3/c1-40(2)16-17-45-29-9-7-8-28(41(3)4)26(29)21-42-14-11-23(12-15-42)37-32-25-18-30(43-5)31(44-6)19-27(25)38-33(39-32)35-13-10-24-20-34-22-36-24/h7-9,18-20,22-23H,10-17,21H2,1-6H3,(H,34,36)(H2,35,37,38,39)
InChIKeyLUJGQCBRXYXSEX-UHFFFAOYSA-N
XLogP4.11
TPSA115.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-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]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The IUPAC name of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine (CID 58006172) is 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The canonical SMILES for 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCCc3cnc[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]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine?
The InChIKey is LUJGQCBRXYXSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N9O3/c1-40(2)16-17-45-29-9-7-8-28(41(3)4)26(29)21-42-14-11-23(12-15-42)37-32-25-18-30(43-5)31(44-6)19-27(25)38-33(39-32)35-13-10-24-20-34-22-36-24/h7-9,18-20,22-23H,10-17,21H2,1-6H3,(H,34,36)(H2,35,37,38,39).
What are the key properties of 4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine?
4-N-[1-[[2-(dimethylamino)-6-[2-(dimethylamino)ethoxy]phenyl]methyl]piperidin-4-yl]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 617.80 g/mol, XLogP of 4.11, 15 rotatable bonds, 3 hydrogen bond donors, and 11 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]-2-N-[2-(1H-imidazol-5-yl)ethyl]-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 58006172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).