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

C31H28ClFN6O3 — CID 130202339

IUPAC1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cnn(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H28ClFN6O3/c1-5-26(41)38-14-18(3)39(15-17(38)2)30-24-12-25(32)27(23-11-20(40)10-19-8-6-7-9-22(19)23)28(33)29(24)35-31(36-30)42-21-13-34-37(4)16-21/h5-13,16-18,40H,1,14-15H2,2-4H3/t17-,18+/m1/s1
InChIKeyZDYQDNKEOVBRRU-MSOLQXFVSA-N
MW587.06 g/mol
LogP6.09
Rot. Bonds5

About 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 130202339) has the molecular formula C31H28ClFN6O3 and a molecular weight of 587.06 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID130202339
Molecular FormulaC31H28ClFN6O3
Molecular Weight587.06 g/mol
Exact Mass586.19
IUPAC Name1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Oc3cnn(C)c3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)C[C@H]1C
InChIInChI=1S/C31H28ClFN6O3/c1-5-26(41)38-14-18(3)39(15-17(38)2)30-24-12-25(32)27(23-11-20(40)10-19-8-6-7-9-22(19)23)28(33)29(24)35-31(36-30)42-21-13-34-37(4)16-21/h5-13,16-18,40H,1,14-15H2,2-4H3/t17-,18+/m1/s1
InChIKeyZDYQDNKEOVBRRU-MSOLQXFVSA-N
XLogP6.09
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.06
LogP ≤ 56.09
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-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 130202339) is 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(c2nc(Oc3cnn(C)c3)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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is ZDYQDNKEOVBRRU-MSOLQXFVSA-N. The full InChI is InChI=1S/C31H28ClFN6O3/c1-5-26(41)38-14-18(3)39(15-17(38)2)30-24-12-25(32)27(23-11-20(40)10-19-8-6-7-9-22(19)23)28(33)29(24)35-31(36-30)42-21-13-34-37(4)16-21/h5-13,16-18,40H,1,14-15H2,2-4H3/t17-,18+/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(1-methylpyrazol-4-yl)oxyquinazolin-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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 587.06 g/mol, XLogP of 6.09, 5 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-(1-methylpyrazol-4-yl)oxyquinazolin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130202339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).