4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol

C27H29ClFN5O — CID 166148311

IUPAC4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCC(C)CCNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29ClFN5O/c1-16(2)7-8-31-27-32-25-21(26(33-27)34-11-9-30-10-12-34)15-22(28)23(24(25)29)20-14-18(35)13-17-5-3-4-6-19(17)20/h3-6,13-16,30,35H,7-12H2,1-2H3,(H,31,32,33)
InChIKeyAVUPESAWPJOXJN-UHFFFAOYSA-N
MW494.01 g/mol
LogP5.82
Rot. Bonds6

About 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol

4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol (PubChem CID 166148311) has the molecular formula C27H29ClFN5O and a molecular weight of 494.01 g/mol. Its IUPAC name is 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
PubChem CID166148311
Molecular FormulaC27H29ClFN5O
Molecular Weight494.01 g/mol
Exact Mass493.20
IUPAC Name4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
SMILESCC(C)CCNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1
InChIInChI=1S/C27H29ClFN5O/c1-16(2)7-8-31-27-32-25-21(26(33-27)34-11-9-30-10-12-34)15-22(28)23(24(25)29)20-14-18(35)13-17-5-3-4-6-19(17)20/h3-6,13-16,30,35H,7-12H2,1-2H3,(H,31,32,33)
InChIKeyAVUPESAWPJOXJN-UHFFFAOYSA-N
XLogP5.82
TPSA73.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.01
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
CID 157022724
3-[[6-chloro-4-(4-ethylpiperazin-1-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 163795559
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(3,3,3-trifluoropropylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118019035
4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087430
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]ethoxy]ethoxy]ethyl]pentanamide
CID 146472863
6-chloro-4-(3,6-dimethylazepan-1-yl)-8-fluoro-7-naphthalen-1-yl-2-piperazin-1-ylquinazoline
CID 170094617
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-8-yl)-8-fluoro-2-[2-(1-methylimidazol-2-yl)ethylamino]quinazolin-7-yl]naphthalen-2-ol
CID 166460629
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[3-(dimethylamino)-1-bicyclo[1.1.0]butanyl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170095112
1-[4-[6-chloro-2-[(1-ethylpyrrolidin-3-yl)amino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 118328463
4-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[(2R)-3-(dimethylamino)-2-methylpropoxy]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170386808
4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-4-[(2R)-2-methylpiperazin-1-yl]quinazolin-7-yl]naphthalen-2-ol
CID 174097542
1-[3-chloro-5-[4-[4-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyphenyl]-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 166148652

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol (CID 166148311) is 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol is CC(C)CCNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1.
What is the InChIKey of 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
The InChIKey is AVUPESAWPJOXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O/c1-16(2)7-8-31-27-32-25-21(26(33-27)34-11-9-30-10-12-34)15-22(28)23(24(25)29)20-14-18(35)13-17-5-3-4-6-19(17)20/h3-6,13-16,30,35H,7-12H2,1-2H3,(H,31,32,33).
What are the key properties of 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol?
4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol has a molecular weight of 494.01 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166148311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).