2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride

C27H28Cl2FN5O3 — CID 157022724

IUPAC2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
SMILESCCC(CNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)C(=O)O.Cl
InChIInChI=1S/C27H27ClFN5O3.ClH/c1-2-15(26(36)37)14-31-27-32-24-20(25(33-27)34-9-7-30-8-10-34)13-21(28)22(23(24)29)19-12-17(35)11-16-5-3-4-6-18(16)19;/h3-6,11-13,15,30,35H,2,7-10,14H2,1H3,(H,36,37)(H,31,32,33);1H
InChIKeyRJGOXMXCMSDVTD-UHFFFAOYSA-N
MW560.46 g/mol
LogP5.30
Rot. Bonds7

About 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride

2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride (PubChem CID 157022724) has the molecular formula C27H28Cl2FN5O3 and a molecular weight of 560.46 g/mol. Its IUPAC name is 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
PubChem CID157022724
Molecular FormulaC27H28Cl2FN5O3
Molecular Weight560.46 g/mol
Exact Mass559.16
IUPAC Name2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride
SMILESCCC(CNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)C(=O)O.Cl
InChIInChI=1S/C27H27ClFN5O3.ClH/c1-2-15(26(36)37)14-31-27-32-24-20(25(33-27)34-9-7-30-8-10-34)13-21(28)22(23(24)29)19-12-17(35)11-16-5-3-4-6-18(16)19;/h3-6,11-13,15,30,35H,2,7-10,14H2,1H3,(H,36,37)(H,31,32,33);1H
InChIKeyRJGOXMXCMSDVTD-UHFFFAOYSA-N
XLogP5.30
TPSA110.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.46
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride with MolForge

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Related Compounds

4-[6-chloro-8-fluoro-2-(3-methylbutylamino)-4-piperazin-1-ylquinazolin-7-yl]naphthalen-2-ol
CID 166148311
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
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[4.2.1]nonan-3-yl)-2-[3-(dimethylamino)propylamino]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 170087430
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]butan-1-one
CID 135188362
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
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(oxan-4-ylamino)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 122602186
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
2-amino-N-[1-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperidin-1-ylquinazolin-2-yl]azetidin-3-yl]-N-methylacetamide
CID 159188840
1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-3-hydroxypropan-1-one
CID 130377699

Frequently Asked Questions

What is the IUPAC name of 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride?
The IUPAC name of 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride (CID 157022724) is 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride.
What is the SMILES notation for 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride?
The canonical SMILES for 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride is CCC(CNc1nc(N2CCNCC2)c2cc(Cl)c(-c3cc(O)cc4ccccc34)c(F)c2n1)C(=O)O.Cl.
What is the InChIKey of 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride?
The InChIKey is RJGOXMXCMSDVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O3.ClH/c1-2-15(26(36)37)14-31-27-32-24-20(25(33-27)34-9-7-30-8-10-34)13-21(28)22(23(24)29)19-12-17(35)11-16-5-3-4-6-18(16)19;/h3-6,11-13,15,30,35H,2,7-10,14H2,1H3,(H,36,37)(H,31,32,33);1H.
What are the key properties of 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride?
2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride has a molecular weight of 560.46 g/mol, XLogP of 5.30, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-piperazin-1-ylquinazolin-2-yl]amino]methyl]butanoic acid;hydrochloride is sourced from PubChem (CID 157022724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).