N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine

C29H39N5O2 — CID 71738398

IUPACN-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C29H39N5O2/c1-20-14-21(2)18-34(17-20)29-31-25-16-27(36-4)26(35-3)15-24(25)28(32-29)30-23-10-12-33(13-11-23)19-22-8-6-5-7-9-22/h5-9,15-16,20-21,23H,10-14,17-19H2,1-4H3,(H,30,31,32)
InChIKeyAPQPFEQJXYKGEB-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.21
Rot. Bonds7

About N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 71738398) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID71738398
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C29H39N5O2/c1-20-14-21(2)18-34(17-20)29-31-25-16-27(36-4)26(35-3)15-24(25)28(32-29)30-23-10-12-33(13-11-23)19-22-8-6-5-7-9-22/h5-9,15-16,20-21,23H,10-14,17-19H2,1-4H3,(H,30,31,32)
InChIKeyAPQPFEQJXYKGEB-UHFFFAOYSA-N
XLogP5.21
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine (CID 71738398) is N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(N3CC(C)CC(C)C3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is APQPFEQJXYKGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-20-14-21(2)18-34(17-20)29-31-25-16-27(36-4)26(35-3)15-24(25)28(32-29)30-23-10-12-33(13-11-23)19-22-8-6-5-7-9-22/h5-9,15-16,20-21,23H,10-14,17-19H2,1-4H3,(H,30,31,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 489.66 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-2-(3,5-dimethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 71738398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).