4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

C34H31FN10O3 — CID 155528446

IUPAC4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C34H31FN10O3/c35-27-9-8-21(19-29-22-4-1-2-5-24(22)31(46)42-41-29)18-25(27)32(47)43-10-12-44(13-11-43)33-37-30(23-6-3-7-28-26(23)20-36-40-28)38-34(39-33)45-14-16-48-17-15-45/h1-9,18,20H,10-17,19H2,(H,36,40)(H,42,46)
InChIKeyQBECCWNXJQTRHP-UHFFFAOYSA-N
MW646.69 g/mol
LogP3.18
Rot. Bonds6

About 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one

4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 155528446) has the molecular formula C34H31FN10O3 and a molecular weight of 646.69 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
PubChem CID155528446
Molecular FormulaC34H31FN10O3
Molecular Weight646.69 g/mol
Exact Mass646.26
IUPAC Name4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1
InChIInChI=1S/C34H31FN10O3/c35-27-9-8-21(19-29-22-4-1-2-5-24(22)31(46)42-41-29)18-25(27)32(47)43-10-12-44(13-11-43)33-37-30(23-6-3-7-28-26(23)20-36-40-28)38-34(39-33)45-14-16-48-17-15-45/h1-9,18,20H,10-17,19H2,(H,36,40)(H,42,46)
InChIKeyQBECCWNXJQTRHP-UHFFFAOYSA-N
XLogP3.18
TPSA149.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.69
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

4-[[4-fluoro-3-[4-[4-(1H-indol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 155512651
4-[[4-fluoro-3-[4-[4-(1H-indol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 155543234
4-[[4-fluoro-3-[4-[4-(1H-indazol-6-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 155543524
2,6-difluoro-N-[3-[3-[2-[4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44529350
3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]benzamide
CID 60161905
3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-N,N-dimethylpropanamide
CID 60162301
3-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-N,N-dimethylbenzamide
CID 60163476
4-[[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylpiperidine-1-carboxamide
CID 72950095
4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-2-one
CID 89903188
1-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1,4-diazepan-5-one
CID 122658945
4-[[3-[4-[4-(3-amino-4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 155511904
4-[[4-fluoro-3-[2-(1H-indazol-4-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 155546205

Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one (CID 155528446) is 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)CC1.
What is the InChIKey of 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is QBECCWNXJQTRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN10O3/c35-27-9-8-21(19-29-22-4-1-2-5-24(22)31(46)42-41-29)18-25(27)32(47)43-10-12-44(13-11-43)33-37-30(23-6-3-7-28-26(23)20-36-40-28)38-34(39-33)45-14-16-48-17-15-45/h1-9,18,20H,10-17,19H2,(H,36,40)(H,42,46).
What are the key properties of 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one?
4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 646.69 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[4-[4-(1H-indazol-4-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 155528446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).