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

C31H28ClFN8O3 — CID 139364527

IUPAC1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C31H28ClFN8O3/c1-3-25(42)40-11-13-41(14-12-40)29-20-7-9-34-30(44-28-21-16-35-38-23(21)15-22(33)26(28)32)27(20)36-31(37-29)43-24-6-4-5-18-17-39(2)10-8-19(18)24/h3-7,9,15-16H,1,8,10-14,17H2,2H3,(H,35,38)
InChIKeyGCIGHJJCNDERHV-UHFFFAOYSA-N
MW615.07 g/mol
LogP5.10
Rot. Bonds6

About 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 139364527) has the molecular formula C31H28ClFN8O3 and a molecular weight of 615.07 g/mol. Its IUPAC name is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID139364527
Molecular FormulaC31H28ClFN8O3
Molecular Weight615.07 g/mol
Exact Mass614.20
IUPAC Name1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)nc3c(Oc4c(Cl)c(F)cc5[nH]ncc45)nccc23)CC1
InChIInChI=1S/C31H28ClFN8O3/c1-3-25(42)40-11-13-41(14-12-40)29-20-7-9-34-30(44-28-21-16-35-38-23(21)15-22(33)26(28)32)27(20)36-31(37-29)43-24-6-4-5-18-17-39(2)10-8-19(18)24/h3-7,9,15-16H,1,8,10-14,17H2,2H3,(H,35,38)
InChIKeyGCIGHJJCNDERHV-UHFFFAOYSA-N
XLogP5.10
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.07
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 139364527) is 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Oc3cccc4c3CCN(C)C4)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GCIGHJJCNDERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN8O3/c1-3-25(42)40-11-13-41(14-12-40)29-20-7-9-34-30(44-28-21-16-35-38-23(21)15-22(33)26(28)32)27(20)36-31(37-29)43-24-6-4-5-18-17-39(2)10-8-19(18)24/h3-7,9,15-16H,1,8,10-14,17H2,2H3,(H,35,38).
What are the key properties of 1-[4-[8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 615.07 g/mol, XLogP of 5.10, 6 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-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 139364527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).