10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

C30H34N8O4 — CID 138744854

IUPAC10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCn1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccnc(C(C)(C)O)n2)c1=O
InChIInChI=1S/C30H34N8O4/c1-29(2)14-17-12-22-27(41)38(11-10-37(22)23(17)15-29)25-19(16-39)18(6-8-31-25)20-13-21(26(40)36(5)35-20)33-24-7-9-32-28(34-24)30(3,4)42/h6-9,12-13,39,42H,10-11,14-16H2,1-5H3,(H,32,33,34)
InChIKeyAEDVMFOVVXGSQD-UHFFFAOYSA-N
MW570.65 g/mol
LogP2.68
Rot. Bonds6

About 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one

10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (PubChem CID 138744854) has the molecular formula C30H34N8O4 and a molecular weight of 570.65 g/mol. Its IUPAC name is 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one.

Molecular Properties

Compound Name10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
PubChem CID138744854
Molecular FormulaC30H34N8O4
Molecular Weight570.65 g/mol
Exact Mass570.27
IUPAC Name10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
SMILESCn1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccnc(C(C)(C)O)n2)c1=O
InChIInChI=1S/C30H34N8O4/c1-29(2)14-17-12-22-27(41)38(11-10-37(22)23(17)15-29)25-19(16-39)18(6-8-31-25)20-13-21(26(40)36(5)35-20)33-24-7-9-32-28(34-24)30(3,4)42/h6-9,12-13,39,42H,10-11,14-16H2,1-5H3,(H,32,33,34)
InChIKeyAEDVMFOVVXGSQD-UHFFFAOYSA-N
XLogP2.68
TPSA151.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-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-[4-[5-[(1,5-dimethylpyrazol-3-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71558088
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[1-methyl-5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxopyridazin-3-yl]-3-pyridinyl]methyl acetate
CID 86684542
2-(4-aminopyrimidin-2-yl)propan-2-ol;5-bromo-3-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methylpyridin-2-one;3,5-dibromo-1-methylpyridin-2-one;[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
CID 158060703
10-[4-[5-[(1,3-dimethylpyrazolo[3,4-c]pyridin-5-yl)amino]-1-methyl-6-oxo-3-pyridinyl]-3-(hydroxymethyl)-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71557111
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(trifluoromethyl)pyridazin-3-yl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 71556960
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[6-[2-(methylamino)ethoxy]-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 130393431
(11Z)-2-[3-(hydroxymethyl)-4-[1-methyl-5-[(2-methylpyrimidin-4-yl)amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-8,8-dimethyl-10-methylidene-4,6,7,9-tetrahydro-3H-pyrazino[1,2-a]azocin-1-one
CID 118423076
10-[3-(hydroxymethyl)-4-[1-methyl-5-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6-oxopyridazin-3-yl]-2-pyridinyl]-4-methyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 123524897
10-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-[[6-(4-oxohexoxy)-2-pyridinyl]amino]-3-pyridinyl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one
CID 146919397
N-[2-[[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]-2-pyridinyl]oxy]ethyl]prop-2-enamide;ethane
CID 144855219
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-fluoro-2-[3-(hydroxymethyl)-4-[1-methyl-6-oxo-5-(pyrimidin-4-ylamino)pyridazin-3-yl]-2-pyridinyl]-3,4,6,7,8,9-hexahydropyrazino[1,2-a]indol-1-one
CID 86684497

Frequently Asked Questions

What is the IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The IUPAC name of 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one (CID 138744854) is 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-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-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The canonical SMILES for 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is Cn1nc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccnc(C(C)(C)O)n2)c1=O.
What is the InChIKey of 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
The InChIKey is AEDVMFOVVXGSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8O4/c1-29(2)14-17-12-22-27(41)38(11-10-37(22)23(17)15-29)25-19(16-39)18(6-8-31-25)20-13-21(26(40)36(5)35-20)33-24-7-9-32-28(34-24)30(3,4)42/h6-9,12-13,39,42H,10-11,14-16H2,1-5H3,(H,32,33,34).
What are the key properties of 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one?
10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one has a molecular weight of 570.65 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(hydroxymethyl)-4-[5-[[2-(2-hydroxypropan-2-yl)pyrimidin-4-yl]amino]-1-methyl-6-oxopyridazin-3-yl]-2-pyridinyl]-4,4-dimethyl-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-9-one is sourced from PubChem (CID 138744854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).