[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate

C32H32N8O4 — CID 86684371

IUPAC[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccn4ccnc4n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C32H32N8O4/c1-19(41)44-18-23-22(21-13-24(29(42)37(4)17-21)35-27-6-9-38-10-8-34-31(38)36-27)5-7-33-28(23)40-12-11-39-25(30(40)43)14-20-15-32(2,3)16-26(20)39/h5-10,13-14,17H,11-12,15-16,18H2,1-4H3,(H,34,35,36)
InChIKeyFOSRJZMSHJJULO-UHFFFAOYSA-N
MW592.66 g/mol
LogP3.88
Rot. Bonds6

About [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (PubChem CID 86684371) has the molecular formula C32H32N8O4 and a molecular weight of 592.66 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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
PubChem CID86684371
Molecular FormulaC32H32N8O4
Molecular Weight592.66 g/mol
Exact Mass592.25
IUPAC Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3ccn4ccnc4n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C32H32N8O4/c1-19(41)44-18-23-22(21-13-24(29(42)37(4)17-21)35-27-6-9-38-10-8-34-31(38)36-27)5-7-33-28(23)40-12-11-39-25(30(40)43)14-20-15-32(2,3)16-26(20)39/h5-10,13-14,17H,11-12,15-16,18H2,1-4H3,(H,34,35,36)
InChIKeyFOSRJZMSHJJULO-UHFFFAOYSA-N
XLogP3.88
TPSA128.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate (CID 86684371) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3ccn4ccnc4n3)c(=O)n(C)c2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O.
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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate?
The InChIKey is FOSRJZMSHJJULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O4/c1-19(41)44-18-23-22(21-13-24(29(42)37(4)17-21)35-27-6-9-38-10-8-34-31(38)36-27)5-7-33-28(23)40-12-11-39-25(30(40)43)14-20-15-32(2,3)16-26(20)39/h5-10,13-14,17H,11-12,15-16,18H2,1-4H3,(H,34,35,36).
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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate has a molecular weight of 592.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 11 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-[5-(imidazo[1,2-a]pyrimidin-7-ylamino)-1-methyl-6-oxo-3-pyridinyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 86684371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).