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

C33H35F4N5O3 — CID 130202229

IUPAC1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C(F)(F)F)cc23)C[C@H]1C
InChIInChI=1S/C33H35F4N5O3/c1-6-27(44)41-17-20(3)42(18-19(41)2)31-25-16-26(33(35,36)37)28(24-15-22(43)14-21-10-7-8-11-23(21)24)29(34)30(25)38-32(39-31)45-13-9-12-40(4)5/h6-8,10-11,14-16,19-20,43H,1,9,12-13,17-18H2,2-5H3/t19-,20+/m1/s1
InChIKeyLSDSLXIZJITYGE-UXHICEINSA-N
MW625.67 g/mol
LogP6.26
Rot. Bonds8

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

1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202229) has the molecular formula C33H35F4N5O3 and a molecular weight of 625.67 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202229
Molecular FormulaC33H35F4N5O3
Molecular Weight625.67 g/mol
Exact Mass625.27
IUPAC Name1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C(F)(F)F)cc23)C[C@H]1C
InChIInChI=1S/C33H35F4N5O3/c1-6-27(44)41-17-20(3)42(18-19(41)2)31-25-16-26(33(35,36)37)28(24-15-22(43)14-21-10-7-8-11-23(21)24)29(34)30(25)38-32(39-31)45-13-9-12-40(4)5/h6-8,10-11,14-16,19-20,43H,1,9,12-13,17-18H2,2-5H3/t19-,20+/m1/s1
InChIKeyLSDSLXIZJITYGE-UXHICEINSA-N
XLogP6.26
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202229) is 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(OCCCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(C(F)(F)F)cc23)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is LSDSLXIZJITYGE-UXHICEINSA-N. The full InChI is InChI=1S/C33H35F4N5O3/c1-6-27(44)41-17-20(3)42(18-19(41)2)31-25-16-26(33(35,36)37)28(24-15-22(43)14-21-10-7-8-11-23(21)24)29(34)30(25)38-32(39-31)45-13-9-12-40(4)5/h6-8,10-11,14-16,19-20,43H,1,9,12-13,17-18H2,2-5H3/t19-,20+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 625.67 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[2-[3-(dimethylamino)propoxy]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-6-(trifluoromethyl)quinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).