8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline

C25H27ClFN7O3 — CID 139345867

IUPAC8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCNCC2)c2cccc(Oc3c(Cl)c(F)cc4[nH]ncc34)c2n1
InChIInChI=1S/C25H27ClFN7O3/c1-33-12-19(35-2)20(13-33)37-25-30-22-14(24(31-25)34-8-6-28-7-9-34)4-3-5-18(22)36-23-15-11-29-32-17(15)10-16(27)21(23)26/h3-5,10-11,19-20,28H,6-9,12-13H2,1-2H3,(H,29,32)/t19-,20-/m1/s1
InChIKeyLYEBOMMWPUITQW-WOJBJXKFSA-N
MW527.99 g/mol
LogP3.21
Rot. Bonds6

About 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline

8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline (PubChem CID 139345867) has the molecular formula C25H27ClFN7O3 and a molecular weight of 527.99 g/mol. Its IUPAC name is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline.

Molecular Properties

Compound Name8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline
PubChem CID139345867
Molecular FormulaC25H27ClFN7O3
Molecular Weight527.99 g/mol
Exact Mass527.18
IUPAC Name8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline
SMILESCO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCNCC2)c2cccc(Oc3c(Cl)c(F)cc4[nH]ncc34)c2n1
InChIInChI=1S/C25H27ClFN7O3/c1-33-12-19(35-2)20(13-33)37-25-30-22-14(24(31-25)34-8-6-28-7-9-34)4-3-5-18(22)36-23-15-11-29-32-17(15)10-16(27)21(23)26/h3-5,10-11,19-20,28H,6-9,12-13H2,1-2H3,(H,29,32)/t19-,20-/m1/s1
InChIKeyLYEBOMMWPUITQW-WOJBJXKFSA-N
XLogP3.21
TPSA100.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.99
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline?
The IUPAC name of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline (CID 139345867) is 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline.
What is the SMILES notation for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline?
The canonical SMILES for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline is CO[C@@H]1CN(C)C[C@H]1Oc1nc(N2CCNCC2)c2cccc(Oc3c(Cl)c(F)cc4[nH]ncc34)c2n1.
What is the InChIKey of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline?
The InChIKey is LYEBOMMWPUITQW-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H27ClFN7O3/c1-33-12-19(35-2)20(13-33)37-25-30-22-14(24(31-25)34-8-6-28-7-9-34)4-3-5-18(22)36-23-15-11-29-32-17(15)10-16(27)21(23)26/h3-5,10-11,19-20,28H,6-9,12-13H2,1-2H3,(H,29,32)/t19-,20-/m1/s1.
What are the key properties of 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline?
8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline has a molecular weight of 527.99 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-chloro-6-fluoro-1H-indazol-4-yl)oxy]-2-[(3R,4R)-4-methoxy-1-methylpyrrolidin-3-yl]oxy-4-piperazin-1-ylquinazoline is sourced from PubChem (CID 139345867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).