[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone

C30H27N7O — CID 53249003

IUPAC[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncnc3ccccc23)c1)N1CCN(c2ncc(Cc3ccccc3)cn2)CC1
InChIInChI=1S/C30H27N7O/c38-29(24-9-6-10-25(18-24)35-28-26-11-4-5-12-27(26)33-21-34-28)36-13-15-37(16-14-36)30-31-19-23(20-32-30)17-22-7-2-1-3-8-22/h1-12,18-21H,13-17H2,(H,33,34,35)
InChIKeyAXLORJMXVSLFAT-UHFFFAOYSA-N
MW501.59 g/mol
LogP4.72
Rot. Bonds6

About [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone

[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone (PubChem CID 53249003) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
PubChem CID53249003
Molecular FormulaC30H27N7O
Molecular Weight501.59 g/mol
Exact Mass501.23
IUPAC Name[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone
SMILESO=C(c1cccc(Nc2ncnc3ccccc23)c1)N1CCN(c2ncc(Cc3ccccc3)cn2)CC1
InChIInChI=1S/C30H27N7O/c38-29(24-9-6-10-25(18-24)35-28-26-11-4-5-12-27(26)33-21-34-28)36-13-15-37(16-14-36)30-31-19-23(20-32-30)17-22-7-2-1-3-8-22/h1-12,18-21H,13-17H2,(H,33,34,35)
InChIKeyAXLORJMXVSLFAT-UHFFFAOYSA-N
XLogP4.72
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(5-ethylpyrimidin-2-yl)piperazin-1-yl]-[4-(quinazolin-4-ylamino)phenyl]methanone
CID 53305872
5-(quinazolin-4-ylamino)benzene-1,3-dicarboxylic acid
CID 21002389
3-(quinazolin-4-ylamino)-N-[2-[2-[[3-(quinazolin-4-ylamino)benzoyl]amino]ethyldisulfanyl]ethyl]benzamide
CID 139015878
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
2H-benzotriazol-5-yl-(4-quinazolin-4-ylpiperazin-1-yl)methanone
CID 56903524
3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 905007
[3-[3-(3-benzyl-8-chloroquinolin-4-yl)anilino]phenyl]-piperidin-1-ylmethanone
CID 66913836
3-[4-(4-benzylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051570
2-[4-(quinazolin-4-ylamino)phenyl]acetic acid
CID 21002390
(4-methylpiperazin-1-yl)-[6-[2-(quinazolin-4-ylamino)ethyl]naphthalen-2-yl]methanone
CID 175723152
(2-anilinopyrimidin-5-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 74233329
2-methyl-5-(quinazolin-4-ylamino)benzoic acid
CID 63652827

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone?
The IUPAC name of [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone (CID 53249003) is [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone.
What is the SMILES notation for [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone?
The canonical SMILES for [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone is O=C(c1cccc(Nc2ncnc3ccccc23)c1)N1CCN(c2ncc(Cc3ccccc3)cn2)CC1.
What is the InChIKey of [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone?
The InChIKey is AXLORJMXVSLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c38-29(24-9-6-10-25(18-24)35-28-26-11-4-5-12-27(26)33-21-34-28)36-13-15-37(16-14-36)30-31-19-23(20-32-30)17-22-7-2-1-3-8-22/h1-12,18-21H,13-17H2,(H,33,34,35).
What are the key properties of [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone?
[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone has a molecular weight of 501.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-[3-(quinazolin-4-ylamino)phenyl]methanone is sourced from PubChem (CID 53249003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).