1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C22H18Cl2FN7O2 — CID 139345904

IUPAC1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C22H18Cl2FN7O2/c1-3-17(33)32-5-4-31(9-11(32)2)21-12-6-16(23)29-22(19(12)26-10-27-21)34-20-13-8-28-30-15(13)7-14(25)18(20)24/h3,6-8,10-11H,1,4-5,9H2,2H3,(H,28,30)/t11-/m0/s1
InChIKeySEFIUHATQMLCFR-NSHDSACASA-N
MW502.34 g/mol
LogP4.36
Rot. Bonds4

About 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 139345904) has the molecular formula C22H18Cl2FN7O2 and a molecular weight of 502.34 g/mol. Its IUPAC name is 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID139345904
Molecular FormulaC22H18Cl2FN7O2
Molecular Weight502.34 g/mol
Exact Mass501.09
IUPAC Name1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)C[C@@H]1C
InChIInChI=1S/C22H18Cl2FN7O2/c1-3-17(33)32-5-4-31(9-11(32)2)21-12-6-16(23)29-22(19(12)26-10-27-21)34-20-13-8-28-30-15(13)7-14(25)18(20)24/h3,6-8,10-11H,1,4-5,9H2,2H3,(H,28,30)/t11-/m0/s1
InChIKeySEFIUHATQMLCFR-NSHDSACASA-N
XLogP4.36
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 139345904) is 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is SEFIUHATQMLCFR-NSHDSACASA-N. The full InChI is InChI=1S/C22H18Cl2FN7O2/c1-3-17(33)32-5-4-31(9-11(32)2)21-12-6-16(23)29-22(19(12)26-10-27-21)34-20-13-8-28-30-15(13)7-14(25)18(20)24/h3,6-8,10-11H,1,4-5,9H2,2H3,(H,28,30)/t11-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 502.34 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).