1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

C33H35ClFN5O4 — CID 130202292

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN5O4/c1-4-28(42)39-18-21(3)40(19-20(39)2)32-26-17-27(34)29(25-16-23(41)15-22-7-5-6-8-24(22)25)30(35)31(26)36-33(37-32)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,20-21,41H,1,9-14,18-19H2,2-3H3/t20-,21+/m1/s1
InChIKeyOGMYTKNDAZDNLX-RTWAWAEBSA-N
MW620.13 g/mol
LogP5.27
Rot. Bonds7

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202292) has the molecular formula C33H35ClFN5O4 and a molecular weight of 620.13 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202292
Molecular FormulaC33H35ClFN5O4
Molecular Weight620.13 g/mol
Exact Mass619.24
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C33H35ClFN5O4/c1-4-28(42)39-18-21(3)40(19-20(39)2)32-26-17-27(34)29(25-16-23(41)15-22-7-5-6-8-24(22)25)30(35)31(26)36-33(37-32)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,20-21,41H,1,9-14,18-19H2,2-3H3/t20-,21+/m1/s1
InChIKeyOGMYTKNDAZDNLX-RTWAWAEBSA-N
XLogP5.27
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.13
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202292) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCN3CCOCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is OGMYTKNDAZDNLX-RTWAWAEBSA-N. The full InChI is InChI=1S/C33H35ClFN5O4/c1-4-28(42)39-18-21(3)40(19-20(39)2)32-26-17-27(34)29(25-16-23(41)15-22-7-5-6-8-24(22)25)30(35)31(26)36-33(37-32)44-14-11-38-9-12-43-13-10-38/h4-8,15-17,20-21,41H,1,9-14,18-19H2,2-3H3/t20-,21+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 620.13 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).