6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one

C35H33FN8O4 — CID 86686830

IUPAC6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1
InChIInChI=1S/C35H33FN8O4/c1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41)
InChIKeyNLQKQHRVRFYTOB-UHFFFAOYSA-N
MW648.70 g/mol
LogP4.64
Rot. Bonds6

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one (PubChem CID 86686830) has the molecular formula C35H33FN8O4 and a molecular weight of 648.70 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one
PubChem CID86686830
Molecular FormulaC35H33FN8O4
Molecular Weight648.70 g/mol
Exact Mass648.26
IUPAC Name6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one
SMILESCC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1
InChIInChI=1S/C35H33FN8O4/c1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41)
InChIKeyNLQKQHRVRFYTOB-UHFFFAOYSA-N
XLogP4.64
TPSA139.77 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.70
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one (CID 86686830) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one.
What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one is CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-c4cc(Nc5ccc(C(=O)N6CCOCC6)cn5)c5ncnn5c4)c3CO)ncc2c1.
What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one?
The InChIKey is NLQKQHRVRFYTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8O4/c1-35(2,3)24-13-22-17-39-44(34(47)31(22)27(36)15-24)29-6-4-5-25(26(29)19-45)23-14-28(32-38-20-40-43(32)18-23)41-30-8-7-21(16-37-30)33(46)42-9-11-48-12-10-42/h4-8,13-18,20,45H,9-12,19H2,1-3H3,(H,37,41).
What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one?
6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one has a molecular weight of 648.70 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[8-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]phthalazin-1-one is sourced from PubChem (CID 86686830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).