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

C25H24Cl2FN7O4 — CID 139345738

IUPAC1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC(C)(C)O)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C25H24Cl2FN7O4/c1-4-18(36)34-5-7-35(8-6-34)22-13-9-17(26)30-23(20(13)31-24(32-22)38-12-25(2,3)37)39-21-14-11-29-33-16(14)10-15(28)19(21)27/h4,9-11,37H,1,5-8,12H2,2-3H3,(H,29,33)
InChIKeyOUKPEWWQKAVTOE-UHFFFAOYSA-N
MW576.42 g/mol
LogP4.12
Rot. Bonds7

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

1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345738) has the molecular formula C25H24Cl2FN7O4 and a molecular weight of 576.42 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345738
Molecular FormulaC25H24Cl2FN7O4
Molecular Weight576.42 g/mol
Exact Mass575.13
IUPAC Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC(C)(C)O)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C25H24Cl2FN7O4/c1-4-18(36)34-5-7-35(8-6-34)22-13-9-17(26)30-23(20(13)31-24(32-22)38-12-25(2,3)37)39-21-14-11-29-33-16(14)10-15(28)19(21)27/h4,9-11,37H,1,5-8,12H2,2-3H3,(H,29,33)
InChIKeyOUKPEWWQKAVTOE-UHFFFAOYSA-N
XLogP4.12
TPSA129.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.42
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345738) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC(C)(C)O)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is OUKPEWWQKAVTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2FN7O4/c1-4-18(36)34-5-7-35(8-6-34)22-13-9-17(26)30-23(20(13)31-24(32-22)38-12-25(2,3)37)39-21-14-11-29-33-16(14)10-15(28)19(21)27/h4,9-11,37H,1,5-8,12H2,2-3H3,(H,29,33).
What are the key properties of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 576.42 g/mol, XLogP of 4.12, 7 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-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(2-hydroxy-2-methylpropoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).