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

C31H42N6O2 — CID 44561029

IUPACN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H42N6O2/c1-38-28-20-26-27(21-29(28)39-2)33-31(37-18-12-25(13-19-37)36-14-6-7-15-36)34-30(26)32-24-10-16-35(17-11-24)22-23-8-4-3-5-9-23/h3-5,8-9,20-21,24-25H,6-7,10-19,22H2,1-2H3,(H,32,33,34)
InChIKeyPKAQMUNUKPPTFK-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.79
Rot. Bonds8

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

N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine (PubChem CID 44561029) has the molecular formula C31H42N6O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
PubChem CID44561029
Molecular FormulaC31H42N6O2
Molecular Weight530.72 g/mol
Exact Mass530.34
IUPAC NameN-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine
SMILESCOc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H42N6O2/c1-38-28-20-26-27(21-29(28)39-2)33-31(37-18-12-25(13-19-37)36-14-6-7-15-36)34-30(26)32-24-10-16-35(17-11-24)22-23-8-4-3-5-9-23/h3-5,8-9,20-21,24-25H,6-7,10-19,22H2,1-2H3,(H,32,33,34)
InChIKeyPKAQMUNUKPPTFK-UHFFFAOYSA-N
XLogP4.79
TPSA65.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.72
LogP ≤ 54.79
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-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine (CID 44561029) is N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine is COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine?
The InChIKey is PKAQMUNUKPPTFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O2/c1-38-28-20-26-27(21-29(28)39-2)33-31(37-18-12-25(13-19-37)36-14-6-7-15-36)34-30(26)32-24-10-16-35(17-11-24)22-23-8-4-3-5-9-23/h3-5,8-9,20-21,24-25H,6-7,10-19,22H2,1-2H3,(H,32,33,34).
What are the key properties of N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine?
N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine has a molecular weight of 530.72 g/mol, XLogP of 4.79, 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)-6,7-dimethoxy-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine is sourced from PubChem (CID 44561029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).