1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

C26H33N5O4S — CID 59540801

IUPAC1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN1CCC(Oc2cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc(N3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C26H33N5O4S/c1-26(2,3)24(32)21-14-27-25-23(21)29-22(15-28-25)17-11-18(31-7-9-36(33,34)10-8-31)13-20(12-17)35-19-5-6-30(4)16-19/h11-15,19H,5-10,16H2,1-4H3,(H,27,28)
InChIKeyNADZEYJPNSCFMM-UHFFFAOYSA-N
MW511.65 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one

1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (PubChem CID 59540801) has the molecular formula C26H33N5O4S and a molecular weight of 511.65 g/mol. Its IUPAC name is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
PubChem CID59540801
Molecular FormulaC26H33N5O4S
Molecular Weight511.65 g/mol
Exact Mass511.23
IUPAC Name1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one
SMILESCN1CCC(Oc2cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc(N3CCS(=O)(=O)CC3)c2)C1
InChIInChI=1S/C26H33N5O4S/c1-26(2,3)24(32)21-14-27-25-23(21)29-22(15-28-25)17-11-18(31-7-9-36(33,34)10-8-31)13-20(12-17)35-19-5-6-30(4)16-19/h11-15,19H,5-10,16H2,1-4H3,(H,27,28)
InChIKeyNADZEYJPNSCFMM-UHFFFAOYSA-N
XLogP3.17
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one (CID 59540801) is 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is CN1CCC(Oc2cc(-c3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc(N3CCS(=O)(=O)CC3)c2)C1.
What is the InChIKey of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
The InChIKey is NADZEYJPNSCFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4S/c1-26(2,3)24(32)21-14-27-25-23(21)29-22(15-28-25)17-11-18(31-7-9-36(33,34)10-8-31)13-20(12-17)35-19-5-6-30(4)16-19/h11-15,19H,5-10,16H2,1-4H3,(H,27,28).
What are the key properties of 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one?
1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one has a molecular weight of 511.65 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-(1-methylpyrrolidin-3-yl)oxyphenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 59540801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).