[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate

C31H33N7O4 — CID 86684412

IUPAC[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1
InChIInChI=1S/C31H33N7O4/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36)
InChIKeyGXQCGGDMEALYHD-UHFFFAOYSA-N
MW567.65 g/mol
LogP4.64
Rot. Bonds7

About [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684412) has the molecular formula C31H33N7O4 and a molecular weight of 567.65 g/mol. Its IUPAC name is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684412
Molecular FormulaC31H33N7O4
Molecular Weight567.65 g/mol
Exact Mass567.26
IUPAC Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCOc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1
InChIInChI=1S/C31H33N7O4/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36)
InChIKeyGXQCGGDMEALYHD-UHFFFAOYSA-N
XLogP4.64
TPSA124.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.65
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684412) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate is COc1ncc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2COC(C)=O)cc1Nc1ccnc(C)n1.
What is the InChIKey of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is GXQCGGDMEALYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4/c1-18-32-9-7-27(35-18)36-24-12-21(16-34-29(24)41-5)22-6-8-33-28(23(22)17-42-19(2)39)38-11-10-37-25(30(38)40)13-20-14-31(3,4)15-26(20)37/h6-9,12-13,16H,10-11,14-15,17H2,1-5H3,(H,32,35,36).
What are the key properties of [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate?
[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 567.65 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-methoxy-5-[(2-methylpyrimidin-4-yl)amino]-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).