[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone

C28H29N5O2 — CID 123471694

IUPAC[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCNC(C(C)C)C5)c4)c3c2)cn1
InChIInChI=1S/C28H29N5O2/c1-18(2)25-16-33(12-11-29-25)28(34)21-6-4-5-20(13-21)27-23-14-19(7-9-24(23)31-17-32-27)22-8-10-26(35-3)30-15-22/h4-10,13-15,17-18,25,29H,11-12,16H2,1-3H3
InChIKeyYPRIQGLWIRJSKC-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.44
Rot. Bonds5

About [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone

[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone (PubChem CID 123471694) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
PubChem CID123471694
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone
SMILESCOc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCNC(C(C)C)C5)c4)c3c2)cn1
InChIInChI=1S/C28H29N5O2/c1-18(2)25-16-33(12-11-29-25)28(34)21-6-4-5-20(13-21)27-23-14-19(7-9-24(23)31-17-32-27)22-8-10-26(35-3)30-15-22/h4-10,13-15,17-18,25,29H,11-12,16H2,1-3H3
InChIKeyYPRIQGLWIRJSKC-UHFFFAOYSA-N
XLogP4.44
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methanone
CID 78107764
(3-ethylpiperazin-1-yl)-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]methanone
CID 123637401
methane;[3-[6-(2-methoxypyrimidin-5-yl)quinazolin-4-yl]phenyl]-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 157494282
1-[4-[3-[6-(6-methoxy-5-pyrrolidin-1-ylsulfonyl-3-pyridinyl)quinazolin-4-yl]benzoyl]piperazin-1-yl]ethanone
CID 71550829
2-methoxy-5-[4-[3-[1-(3-methylpiperazin-1-yl)ethenyl]phenyl]quinazolin-6-yl]pyridine-3-carbonitrile
CID 123570935
2-methoxy-5-[4-[3-(4-methylpiperazine-1-carbonyl)phenyl]quinazolin-6-yl]benzamide
CID 163497559
[3-(6-bromoquinazolin-4-yl)phenyl]-[(3R)-4-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-3-methylpiperazin-1-yl]methanone
CID 163444041
(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 175431206
6-(6-methoxy-3-pyridinyl)-4-(2-methylpiperazin-1-yl)quinazoline
CID 175875955
4-[(2S,6R)-2,6-dimethylpiperazin-1-yl]-6-(6-methoxy-3-pyridinyl)quinazoline
CID 175876083
1-[3-[6-[4-methoxy-3-(trifluoromethyl)phenyl]quinazolin-4-yl]phenyl]ethanone
CID 123479114
cyclopropyl-[4-[3-[(3R)-3-methylpiperazine-1-carbonyl]phenyl]phenyl]methanone
CID 126425652

Frequently Asked Questions

What is the IUPAC name of [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone (CID 123471694) is [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone is COc1ccc(-c2ccc3ncnc(-c4cccc(C(=O)N5CCNC(C(C)C)C5)c4)c3c2)cn1.
What is the InChIKey of [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone?
The InChIKey is YPRIQGLWIRJSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-18(2)25-16-33(12-11-29-25)28(34)21-6-4-5-20(13-21)27-23-14-19(7-9-24(23)31-17-32-27)22-8-10-26(35-3)30-15-22/h4-10,13-15,17-18,25,29H,11-12,16H2,1-3H3.
What are the key properties of [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone?
[3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone has a molecular weight of 467.57 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]phenyl]-(3-propan-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 123471694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).