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

C28H24ClFN8O3 — CID 139345883

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccnc3CC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C28H24ClFN8O3/c1-3-19-21(6-5-8-31-19)40-28-34-24-16(26(35-28)38-12-10-37(11-13-38)22(39)4-2)7-9-32-27(24)41-25-17-15-33-36-20(17)14-18(30)23(25)29/h4-9,14-15H,2-3,10-13H2,1H3,(H,33,36)
InChIKeyGWXVTIFHRVMBMV-UHFFFAOYSA-N
MW575.00 g/mol
LogP5.07
Rot. Bonds7

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

1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345883) has the molecular formula C28H24ClFN8O3 and a molecular weight of 575.00 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345883
Molecular FormulaC28H24ClFN8O3
Molecular Weight575.00 g/mol
Exact Mass574.16
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccnc3CC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C28H24ClFN8O3/c1-3-19-21(6-5-8-31-19)40-28-34-24-16(26(35-28)38-12-10-37(11-13-38)22(39)4-2)7-9-32-27(24)41-25-17-15-33-36-20(17)14-18(30)23(25)29/h4-9,14-15H,2-3,10-13H2,1H3,(H,33,36)
InChIKeyGWXVTIFHRVMBMV-UHFFFAOYSA-N
XLogP5.07
TPSA122.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.00
LogP ≤ 55.07
H-Bond Donors ≤ 51
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-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345883) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cccnc3CC)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1.
What is the InChIKey of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GWXVTIFHRVMBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClFN8O3/c1-3-19-21(6-5-8-31-19)40-28-34-24-16(26(35-28)38-12-10-37(11-13-38)22(39)4-2)7-9-32-27(24)41-25-17-15-33-36-20(17)14-18(30)23(25)29/h4-9,14-15H,2-3,10-13H2,1H3,(H,33,36).
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 575.00 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-ethyl-3-pyridinyl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).