[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone

C31H27ClN6O2 — CID 46832078

IUPAC[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2cnc(Nc3ccc(N4CCN(C(=O)c5ccccn5)CC4)cc3)nc12
InChIInChI=1S/C31H27ClN6O2/c1-20-16-21(26-18-25(39)9-10-27(26)32)17-22-19-34-31(36-29(20)22)35-23-5-7-24(8-6-23)37-12-14-38(15-13-37)30(40)28-4-2-3-11-33-28/h2-11,16-19,39H,12-15H2,1H3,(H,34,35,36)
InChIKeyMPNPFEPBTPBOAQ-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.07
Rot. Bonds5

About [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone

[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 46832078) has the molecular formula C31H27ClN6O2 and a molecular weight of 551.05 g/mol. Its IUPAC name is [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID46832078
Molecular FormulaC31H27ClN6O2
Molecular Weight551.05 g/mol
Exact Mass550.19
IUPAC Name[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
SMILESCc1cc(-c2cc(O)ccc2Cl)cc2cnc(Nc3ccc(N4CCN(C(=O)c5ccccn5)CC4)cc3)nc12
InChIInChI=1S/C31H27ClN6O2/c1-20-16-21(26-18-25(39)9-10-27(26)32)17-22-19-34-31(36-29(20)22)35-23-5-7-24(8-6-23)37-12-14-38(15-13-37)30(40)28-4-2-3-11-33-28/h2-11,16-19,39H,12-15H2,1H3,(H,34,35,36)
InChIKeyMPNPFEPBTPBOAQ-UHFFFAOYSA-N
XLogP6.07
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone with MolForge

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Related Compounds

4-chloro-3-[5-methyl-3-[(6-morpholin-4-yl-3-pyridinyl)amino]-1,2,4-benzotriazin-7-yl]phenol
CID 59837748
4-chloro-3-[2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-5-methylanilino]quinazolin-6-yl]phenol
CID 54769768
4-chloro-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155565534
[2-(3,4-dimethylanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261123
1-[4-[4-[(4-amino-5-methylpyrimidin-2-yl)amino]phenyl]piperazin-1-yl]ethanone
CID 141476497
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[2-(pyridin-2-ylamino)-1,3-thiazol-4-yl]methanone
CID 90509886
[4-[[7-(2-chloro-5-hydroxyphenyl)-6-methyl-1,2,4-benzotriazin-3-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 11569389
1-[4-[4-(2-chloro-5-hydroxyphenyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 118982365
6-(2-chlorophenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-pyridin-4-ylpyrimido[4,5-d]pyridazin-5-one
CID 71223947
1-[4-[[6-(2-chloro-5-hydroxyphenyl)quinazolin-2-yl]amino]phenyl]-3-(2-pyrrolidin-1-ylethyl)imidazolidin-2-one
CID 46831215
[4-[[4-(4-methylphenyl)pyrimidin-2-yl]amino]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 58599465

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone (CID 46832078) is [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone is Cc1cc(-c2cc(O)ccc2Cl)cc2cnc(Nc3ccc(N4CCN(C(=O)c5ccccn5)CC4)cc3)nc12.
What is the InChIKey of [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is MPNPFEPBTPBOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN6O2/c1-20-16-21(26-18-25(39)9-10-27(26)32)17-22-19-34-31(36-29(20)22)35-23-5-7-24(8-6-23)37-12-14-38(15-13-37)30(40)28-4-2-3-11-33-28/h2-11,16-19,39H,12-15H2,1H3,(H,34,35,36).
What are the key properties of [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone?
[4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 551.05 g/mol, XLogP of 6.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[6-(2-chloro-5-hydroxyphenyl)-8-methylquinazolin-2-yl]amino]phenyl]piperazin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 46832078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).