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

C26H24Cl2FN7O4 — CID 139345795

IUPAC1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCOC3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C26H24Cl2FN7O4/c1-2-20(37)35-4-6-36(7-5-35)24-15-9-19(27)31-25(22(15)32-26(33-24)39-13-14-3-8-38-12-14)40-23-16-11-30-34-18(16)10-17(29)21(23)28/h2,9-11,14H,1,3-8,12-13H2,(H,30,34)
InChIKeyXGMARKFWPUUYRJ-UHFFFAOYSA-N
MW588.43 g/mol
LogP4.39
Rot. Bonds7

About 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139345795) has the molecular formula C26H24Cl2FN7O4 and a molecular weight of 588.43 g/mol. Its IUPAC name is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139345795
Molecular FormulaC26H24Cl2FN7O4
Molecular Weight588.43 g/mol
Exact Mass587.13
IUPAC Name1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCOC3)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nc(Cl)cc23)CC1
InChIInChI=1S/C26H24Cl2FN7O4/c1-2-20(37)35-4-6-36(7-5-35)24-15-9-19(27)31-25(22(15)32-26(33-24)39-13-14-3-8-38-12-14)40-23-16-11-30-34-18(16)10-17(29)21(23)28/h2,9-11,14H,1,3-8,12-13H2,(H,30,34)
InChIKeyXGMARKFWPUUYRJ-UHFFFAOYSA-N
XLogP4.39
TPSA118.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
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-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139345795) is 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OCC3CCOC3)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is XGMARKFWPUUYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2FN7O4/c1-2-20(37)35-4-6-36(7-5-35)24-15-9-19(27)31-25(22(15)32-26(33-24)39-13-14-3-8-38-12-14)40-23-16-11-30-34-18(16)10-17(29)21(23)28/h2,9-11,14H,1,3-8,12-13H2,(H,30,34).
What are the key properties of 1-[4-[6-chloro-8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 588.43 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 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-(oxolan-3-ylmethoxy)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139345795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).