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

C27H33N5O3 — CID 71738608

IUPAC[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-23-17-21-22(18-24(23)35-2)29-27(32-13-7-4-8-14-32)30-25(21)28-20-11-15-31(16-12-20)26(33)19-9-5-3-6-10-19/h3,5-6,9-10,17-18,20H,4,7-8,11-16H2,1-2H3,(H,28,29,30)
InChIKeyKURLMMRJOZNDML-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.35
Rot. Bonds6

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

[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone (PubChem CID 71738608) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone
PubChem CID71738608
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIInChI=1S/C27H33N5O3/c1-34-23-17-21-22(18-24(23)35-2)29-27(32-13-7-4-8-14-32)30-25(21)28-20-11-15-31(16-12-20)26(33)19-9-5-3-6-10-19/h3,5-6,9-10,17-18,20H,4,7-8,11-16H2,1-2H3,(H,28,29,30)
InChIKeyKURLMMRJOZNDML-UHFFFAOYSA-N
XLogP4.35
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone?
The IUPAC name of [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone (CID 71738608) is [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone is COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC.
What is the InChIKey of [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone?
The InChIKey is KURLMMRJOZNDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-34-23-17-21-22(18-24(23)35-2)29-27(32-13-7-4-8-14-32)30-25(21)28-20-11-15-31(16-12-20)26(33)19-9-5-3-6-10-19/h3,5-6,9-10,17-18,20H,4,7-8,11-16H2,1-2H3,(H,28,29,30).
What are the key properties of [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone?
[4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone has a molecular weight of 475.59 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(6,7-dimethoxy-2-piperidin-1-ylquinazolin-4-yl)amino]piperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 71738608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).