2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

C35H37FN10O3 — CID 71557471

IUPAC2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESO=C1c2cc3n(c2CCN1c1cc(F)cc(-c2nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4[nH]cnc4n2)c1CO)CCCC3
InChIInChI=1S/C35H37FN10O3/c36-21-13-25(27(17-47)29(14-21)46-8-6-28-26(35(46)48)15-22-3-1-2-7-45(22)28)32-41-33-31(38-20-39-33)34(42-32)40-30-5-4-23(16-37-30)43-9-11-44(12-10-43)24-18-49-19-24/h4-5,13-16,20,24,47H,1-3,6-12,17-19H2,(H2,37,38,39,40,41,42)
InChIKeyIQYCLLXLZHDUQK-UHFFFAOYSA-N
MW664.75 g/mol
LogP3.65
Rot. Bonds7

About 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one

2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (PubChem CID 71557471) has the molecular formula C35H37FN10O3 and a molecular weight of 664.75 g/mol. Its IUPAC name is 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.

Molecular Properties

Compound Name2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
PubChem CID71557471
Molecular FormulaC35H37FN10O3
Molecular Weight664.75 g/mol
Exact Mass664.30
IUPAC Name2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
SMILESO=C1c2cc3n(c2CCN1c1cc(F)cc(-c2nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4[nH]cnc4n2)c1CO)CCCC3
InChIInChI=1S/C35H37FN10O3/c36-21-13-25(27(17-47)29(14-21)46-8-6-28-26(35(46)48)15-22-3-1-2-7-45(22)28)32-41-33-31(38-20-39-33)34(42-32)40-30-5-4-23(16-37-30)43-9-11-44(12-10-43)24-18-49-19-24/h4-5,13-16,20,24,47H,1-3,6-12,17-19H2,(H2,37,38,39,40,41,42)
InChIKeyIQYCLLXLZHDUQK-UHFFFAOYSA-N
XLogP3.65
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.75
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-fluoro-2-(hydroxymethyl)-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684155
1-[5-fluoro-2-(hydroxymethyl)-3-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]-3-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]pyrazole-4-carboxamide
CID 121263661
2-[3-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 129047917
[4-fluoro-2-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)phenyl]methyl acetate
CID 86683699
2-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 58044128
2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-7H-purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;2-[2-ethyl-5-fluoro-3-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-9-(2-trimethylsilylethoxymethyl)purin-2-yl]phenyl]-3,4,5,6,7,8-hexahydro-[1]benzothiolo[2,3-c]pyridin-1-one;methane
CID 160903154
[4-fluoro-2-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-6-(1-oxo-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-2-yl)phenyl]methyl acetate
CID 54597109
2-[4-[5-[[5-[(2S)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one
CID 121248369
4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-(1-oxo-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-2-yl)pyridine-3-carbaldehyde
CID 86684263
(12Z)-2-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[5-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-11-methylidene-4,6,7,8,9,10-hexahydro-3H-pyrazino[1,2-a]azonin-1-one
CID 118910838
3-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-3,4,6,7,8,9-hexahydro-2H-pyrido[3,4-b]indolizin-1-one
CID 175921439
3-[2-ethyl-5-fluoro-3-[1-methyl-5-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]-6,7,8,9-tetrahydro-[1]benzothiolo[2,3-d]pyridazin-4-one
CID 58043938

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The IUPAC name of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one (CID 71557471) is 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one.
What is the SMILES notation for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The canonical SMILES for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is O=C1c2cc3n(c2CCN1c1cc(F)cc(-c2nc(Nc4ccc(N5CCN(C6COC6)CC5)cn4)c4[nH]cnc4n2)c1CO)CCCC3.
What is the InChIKey of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
The InChIKey is IQYCLLXLZHDUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37FN10O3/c36-21-13-25(27(17-47)29(14-21)46-8-6-28-26(35(46)48)15-22-3-1-2-7-45(22)28)32-41-33-31(38-20-39-33)34(42-32)40-30-5-4-23(16-37-30)43-9-11-44(12-10-43)24-18-49-19-24/h4-5,13-16,20,24,47H,1-3,6-12,17-19H2,(H2,37,38,39,40,41,42).
What are the key properties of 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one?
2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one has a molecular weight of 664.75 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(hydroxymethyl)-3-[6-[[5-[4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-7H-purin-2-yl]phenyl]-3,4,6,7,8,9-hexahydropyrido[3,4-b]indolizin-1-one is sourced from PubChem (CID 71557471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).