N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

C29H40N6O2 — CID 71738262

IUPACN-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C29H40N6O2/c1-33(2)23-12-16-35(17-13-23)29-31-25-19-27(37-4)26(36-3)18-24(25)28(32-29)30-22-10-14-34(15-11-22)20-21-8-6-5-7-9-21/h5-9,18-19,22-23H,10-17,20H2,1-4H3,(H,30,31,32)
InChIKeyFMHUQOTVHWGPKK-UHFFFAOYSA-N
MW504.68 g/mol
LogP4.25
Rot. Bonds8

About N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine

N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine (PubChem CID 71738262) has the molecular formula C29H40N6O2 and a molecular weight of 504.68 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
PubChem CID71738262
Molecular FormulaC29H40N6O2
Molecular Weight504.68 g/mol
Exact Mass504.32
IUPAC NameN-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C29H40N6O2/c1-33(2)23-12-16-35(17-13-23)29-31-25-19-27(37-4)26(36-3)18-24(25)28(32-29)30-22-10-14-34(15-11-22)20-21-8-6-5-7-9-21/h5-9,18-19,22-23H,10-17,20H2,1-4H3,(H,30,31,32)
InChIKeyFMHUQOTVHWGPKK-UHFFFAOYSA-N
XLogP4.25
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 54.25
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)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine (CID 71738262) is N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine is COc1cc2nc(N3CCC(N(C)C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is FMHUQOTVHWGPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O2/c1-33(2)23-12-16-35(17-13-23)29-31-25-19-27(37-4)26(36-3)18-24(25)28(32-29)30-22-10-14-34(15-11-22)20-21-8-6-5-7-9-21/h5-9,18-19,22-23H,10-17,20H2,1-4H3,(H,30,31,32).
What are the key properties of N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 504.68 g/mol, XLogP of 4.25, 8 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)-2-[4-(dimethylamino)piperidin-1-yl]-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 71738262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).