[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone

C31H35N7O3 — CID 71738546

IUPAC[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H35N7O3/c1-40-26-20-24-25(21-27(26)41-2)34-31(38-18-16-36(17-19-38)28-10-6-7-13-32-28)35-29(24)33-23-11-14-37(15-12-23)30(39)22-8-4-3-5-9-22/h3-10,13,20-21,23H,11-12,14-19H2,1-2H3,(H,33,34,35)
InChIKeyBYZXWCPUKVOBNZ-UHFFFAOYSA-N
MW553.67 g/mol
LogP4.09
Rot. Bonds7

About [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone

[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone (PubChem CID 71738546) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
PubChem CID71738546
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C31H35N7O3/c1-40-26-20-24-25(21-27(26)41-2)34-31(38-18-16-36(17-19-38)28-10-6-7-13-32-28)35-29(24)33-23-11-14-37(15-12-23)30(39)22-8-4-3-5-9-22/h3-10,13,20-21,23H,11-12,14-19H2,1-2H3,(H,33,34,35)
InChIKeyBYZXWCPUKVOBNZ-UHFFFAOYSA-N
XLogP4.09
TPSA95.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone (CID 71738546) is [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone is COc1cc2nc(N3CCN(c4ccccn4)CC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC.
What is the InChIKey of [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
The InChIKey is BYZXWCPUKVOBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-40-26-20-24-25(21-27(26)41-2)34-31(38-18-16-36(17-19-38)28-10-6-7-13-32-28)35-29(24)33-23-11-14-37(15-12-23)30(39)22-8-4-3-5-9-22/h3-10,13,20-21,23H,11-12,14-19H2,1-2H3,(H,33,34,35).
What are the key properties of [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone?
[4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone has a molecular weight of 553.67 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6,7-dimethoxy-2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-yl]amino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 71738546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).