N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

C27H36N6O2 — CID 53315436

IUPACN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H36N6O2/c1-31-13-15-33(16-14-31)27-29-23-18-25(35-3)24(34-2)17-22(23)26(30-27)28-21-9-11-32(12-10-21)19-20-7-5-4-6-8-20/h4-8,17-18,21H,9-16,19H2,1-3H3,(H,28,29,30)
InChIKeyLDFAJFPHFKEJOI-UHFFFAOYSA-N
MW476.63 g/mol
LogP3.48
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (PubChem CID 53315436) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
PubChem CID53315436
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H36N6O2/c1-31-13-15-33(16-14-31)27-29-23-18-25(35-3)24(34-2)17-22(23)26(30-27)28-21-9-11-32(12-10-21)19-20-7-5-4-6-8-20/h4-8,17-18,21H,9-16,19H2,1-3H3,(H,28,29,30)
InChIKeyLDFAJFPHFKEJOI-UHFFFAOYSA-N
XLogP3.48
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine (CID 53315436) is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
The InChIKey is LDFAJFPHFKEJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-31-13-15-33(16-14-31)27-29-23-18-25(35-3)24(34-2)17-22(23)26(30-27)28-21-9-11-32(12-10-21)19-20-7-5-4-6-8-20/h4-8,17-18,21H,9-16,19H2,1-3H3,(H,28,29,30).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine has a molecular weight of 476.63 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methylpiperazin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 53315436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).