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

C31H31N9O4 — CID 122485610

IUPAC[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccn4ccnc4n3)n2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C31H31N9O4/c1-18(41)44-17-21-20(22-16-37(4)29(43)26(34-22)35-25-6-9-38-10-8-33-30(38)36-25)5-7-32-27(21)40-12-11-39-23(28(40)42)13-19-14-31(2,3)15-24(19)39/h5-10,13,16H,11-12,14-15,17H2,1-4H3,(H,33,34,35,36)
InChIKeyXZHNSXFXMNVRRT-UHFFFAOYSA-N
MW593.65 g/mol
LogP3.28
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-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate (PubChem CID 122485610) has the molecular formula C31H31N9O4 and a molecular weight of 593.65 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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate
PubChem CID122485610
Molecular FormulaC31H31N9O4
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Name[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccn4ccnc4n3)n2)ccnc1N1CCn2c(cc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C31H31N9O4/c1-18(41)44-17-21-20(22-16-37(4)29(43)26(34-22)35-25-6-9-38-10-8-33-30(38)36-25)5-7-32-27(21)40-12-11-39-23(28(40)42)13-19-14-31(2,3)15-24(19)39/h5-10,13,16H,11-12,14-15,17H2,1-4H3,(H,33,34,35,36)
InChIKeyXZHNSXFXMNVRRT-UHFFFAOYSA-N
XLogP3.28
TPSA141.54 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate (CID 122485610) is [2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-4-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate is CC(=O)OCc1c(-c2cn(C)c(=O)c(Nc3ccn4ccnc4n3)n2)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-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate?
The InChIKey is XZHNSXFXMNVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N9O4/c1-18(41)44-17-21-20(22-16-37(4)29(43)26(34-22)35-25-6-9-38-10-8-33-30(38)36-25)5-7-32-27(21)40-12-11-39-23(28(40)42)13-19-14-31(2,3)15-24(19)39/h5-10,13,16H,11-12,14-15,17H2,1-4H3,(H,33,34,35,36).
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-[6-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate has a molecular weight of 593.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 12 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-(imidazo[1,2-a]pyrimidin-7-ylamino)-4-methyl-5-oxopyrazin-2-yl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 122485610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).