10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C35H41FN6O3 — CID 126685560

IUPAC10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1C=C(c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(C3CCCN3C)cn2)C1O
InChIInChI=1S/C35H41FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,33,43-44H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)
InChIKeyKYYXTQHPWJFNER-UHFFFAOYSA-N
MW612.75 g/mol
LogP4.67
Rot. Bonds6

About 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 126685560) has the molecular formula C35H41FN6O3 and a molecular weight of 612.75 g/mol. Its IUPAC name is 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID126685560
Molecular FormulaC35H41FN6O3
Molecular Weight612.75 g/mol
Exact Mass612.32
IUPAC Name10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCN1C=C(c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(C3CCCN3C)cn2)C1O
InChIInChI=1S/C35H41FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,33,43-44H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38)
InChIKeyKYYXTQHPWJFNER-UHFFFAOYSA-N
XLogP4.67
TPSA97.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.75
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one with MolForge

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Related Compounds

10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 139381227
[4-fluoro-2-[1-methyl-5-[[5-(1-methylpyrrolidin-2-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 67016203
10-[5-fluoro-2-(hydroxymethyl)-3-(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 134263462
10-[5-fluoro-2-(hydroxymethyl)-3-[1-methyl-5-[[1-methyl-5-[[methyl(oxetan-3-yl)amino]methyl]pyrazol-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 58043912
[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]urea
CID 149435675
[4-fluoro-2-[1-methyl-5-[[5-[1-(oxetan-3-yl)piperidin-4-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 86661256
3-[5-[[4-[6-[[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]amino]-3-pyridinyl]piperazin-1-yl]methyl]isoindol-2-yl]piperidine-2,6-dione
CID 175906760
1-[3-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-2-(hydroxymethyl)phenyl]-3-(pyridin-2-ylamino)pyrazole-4-carbonitrile
CID 121263701
2-[3-[5-[[5-(azetidin-3-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-(hydroxymethyl)phenyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 54597106
10-[3-(hydroxymethyl)-4-[2-hydroxy-1-methyl-3-[(5-methyl-6-oxo-4,7-dihydropyrazolo[1,5-a]pyrazin-2-yl)amino]-2H-pyridin-5-yl]-2-pyridinyl]-4,4-dimethyl-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-9-one
CID 139381195
N-[5-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-methyl-2-oxo-3-pyridinyl]cyclobutanecarboxamide
CID 90646480
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-[(2S)-2-methyl-4-methyliodanuidylpiperazin-1-yl]-2-pyridinyl]amino]-6-oxo-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 164540220

Frequently Asked Questions

What is the IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 126685560) is 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.
What is the SMILES notation for 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is CN1C=C(c2cc(F)cc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)C=C(Nc2ccc(C3CCCN3C)cn2)C1O.
What is the InChIKey of 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is KYYXTQHPWJFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O3/c1-35(2)16-22-13-30-34(45)42(11-10-41(30)31(22)17-35)29-15-24(36)14-25(26(29)20-43)23-12-27(33(44)40(4)19-23)38-32-8-7-21(18-37-32)28-6-5-9-39(28)3/h7-8,12-15,18-19,28,33,43-44H,5-6,9-11,16-17,20H2,1-4H3,(H,37,38).
What are the key properties of 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 612.75 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[5-fluoro-2-(hydroxymethyl)-3-[2-hydroxy-1-methyl-3-[[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]amino]-2H-pyridin-5-yl]phenyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 126685560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).