tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate

C37H45ClFN5O5 — CID 156885387

IUPACtert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
SMILESC[C@H]1CNCCN1c1nc(OCCN2CCC(COCC(=O)OC(C)(C)C)CC2)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12
InChIInChI=1S/C37H45ClFN5O5/c1-23-20-40-11-14-44(23)35-29-19-30(38)32(28-18-26(45)17-25-7-5-6-8-27(25)28)33(39)34(29)41-36(42-35)48-16-15-43-12-9-24(10-13-43)21-47-22-31(46)49-37(2,3)4/h5-8,17-19,23-24,40,45H,9-16,20-22H2,1-4H3/t23-/m0/s1
InChIKeyPMKSCKQAXZRGQR-QHCPKHFHSA-N
MW694.25 g/mol
LogP6.20
Rot. Bonds10

About tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate

tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate (PubChem CID 156885387) has the molecular formula C37H45ClFN5O5 and a molecular weight of 694.25 g/mol. Its IUPAC name is tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
PubChem CID156885387
Molecular FormulaC37H45ClFN5O5
Molecular Weight694.25 g/mol
Exact Mass693.31
IUPAC Nametert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
SMILESC[C@H]1CNCCN1c1nc(OCCN2CCC(COCC(=O)OC(C)(C)C)CC2)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12
InChIInChI=1S/C37H45ClFN5O5/c1-23-20-40-11-14-44(23)35-29-19-30(38)32(28-18-26(45)17-25-7-5-6-8-27(25)28)33(39)34(29)41-36(42-35)48-16-15-43-12-9-24(10-13-43)21-47-22-31(46)49-37(2,3)4/h5-8,17-19,23-24,40,45H,9-16,20-22H2,1-4H3/t23-/m0/s1
InChIKeyPMKSCKQAXZRGQR-QHCPKHFHSA-N
XLogP6.20
TPSA109.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.25
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[[1-[2-[7-bromo-6-chloro-4-[(2S)-2,4-dimethylpiperazin-1-yl]-8-fluoroquinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate
CID 156885206
1-[2-[6-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-2-yl]oxyethyl]piperidin-4-ol
CID 165123936
4-[6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(2-piperidin-1-ylethoxy)quinazolin-7-yl]naphthalen-2-ol
CID 175961507
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
4-[6-chloro-2-[3-(dimethylamino)propoxy]-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 153177586
4-[2-[3-(azetidin-1-yl)propoxy]-6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoroquinazolin-7-yl]naphthalen-2-ol
CID 175961417
4-[6-chloro-8-fluoro-4-[(1S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(3R)-pyrrolidin-3-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 166080731
1-[(2R,5S)-4-[6-chloro-8-fluoro-2-[3-(3-fluoro-3-methylazetidin-1-yl)propoxy]-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]ethanone
CID 158290366
4-[6-chloro-4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-8-fluoro-2-(3-piperidin-1-ylpropoxy)quinazolin-7-yl]naphthalen-2-ol
CID 170092218
4-[6-chloro-4-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]naphthalen-2-ol
CID 162766088
4-[6-chloro-4-[(2S,5S)-2,5-dimethylpiperidin-1-yl]-8-fluoro-2-[3-(3-fluoro-3-methylpyrrolidin-1-yl)propoxy]quinazolin-7-yl]naphthalen-2-ol
CID 158290364
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?
The IUPAC name of tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate (CID 156885387) is tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate.
What is the SMILES notation for tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?
The canonical SMILES for tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate is C[C@H]1CNCCN1c1nc(OCCN2CCC(COCC(=O)OC(C)(C)C)CC2)nc2c(F)c(-c3cc(O)cc4ccccc34)c(Cl)cc12.
What is the InChIKey of tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?
The InChIKey is PMKSCKQAXZRGQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C37H45ClFN5O5/c1-23-20-40-11-14-44(23)35-29-19-30(38)32(28-18-26(45)17-25-7-5-6-8-27(25)28)33(39)34(29)41-36(42-35)48-16-15-43-12-9-24(10-13-43)21-47-22-31(46)49-37(2,3)4/h5-8,17-19,23-24,40,45H,9-16,20-22H2,1-4H3/t23-/m0/s1.
What are the key properties of tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate?
tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate has a molecular weight of 694.25 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-[2-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-2-yl]oxyethyl]piperidin-4-yl]methoxy]acetate is sourced from PubChem (CID 156885387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).