1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C28H25ClF2N8O2 — CID 137082245

IUPAC1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H25ClF2N8O2/c1-2-21(41)37-9-11-38(12-10-37)26-17-13-18(29)22(23-19(30)5-3-6-20(23)40)24(31)25(17)35-27(36-26)34-16-14-39(15-16)28-32-7-4-8-33-28/h2-8,13,16,40H,1,9-12,14-15H2,(H,34,35,36)
InChIKeyBYDBLGMWPSEWAL-UHFFFAOYSA-N
MW579.01 g/mol
LogP3.86
Rot. Bonds6

About 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 137082245) has the molecular formula C28H25ClF2N8O2 and a molecular weight of 579.01 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID137082245
Molecular FormulaC28H25ClF2N8O2
Molecular Weight579.01 g/mol
Exact Mass578.18
IUPAC Name1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(NC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIInChI=1S/C28H25ClF2N8O2/c1-2-21(41)37-9-11-38(12-10-37)26-17-13-18(29)22(23-19(30)5-3-6-20(23)40)24(31)25(17)35-27(36-26)34-16-14-39(15-16)28-32-7-4-8-33-28/h2-8,13,16,40H,1,9-12,14-15H2,(H,34,35,36)
InChIKeyBYDBLGMWPSEWAL-UHFFFAOYSA-N
XLogP3.86
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.01
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 137082245) is 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(NC3CN(c4ncccn4)C3)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is BYDBLGMWPSEWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF2N8O2/c1-2-21(41)37-9-11-38(12-10-37)26-17-13-18(29)22(23-19(30)5-3-6-20(23)40)24(31)25(17)35-27(36-26)34-16-14-39(15-16)28-32-7-4-8-33-28/h2-8,13,16,40H,1,9-12,14-15H2,(H,34,35,36).
What are the key properties of 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 579.01 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-[(1-pyrimidin-2-ylazetidin-3-yl)amino]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 137082245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).