4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C31H33N9O6S — CID 171731006

IUPAC4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cc(NC(=O)C2=C(OCn3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C31H33N9O6S/c1-19-10-13-39(26(41)9-12-32)16-23(19)37(3)29-22-11-14-40(30(22)34-17-33-29)18-45-28-21-7-5-6-8-24(21)47(43,44)38(4)27(28)31(42)35-25-15-20(2)46-36-25/h5-8,11,14-15,17,19,23H,9-10,13,16,18H2,1-4H3,(H,35,36,42)/t19-,23+/m1/s1
InChIKeyJWHICWRQAITARN-XXBNENTESA-N
MW659.73 g/mol
LogP2.93
Rot. Bonds8

About 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 171731006) has the molecular formula C31H33N9O6S and a molecular weight of 659.73 g/mol. Its IUPAC name is 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID171731006
Molecular FormulaC31H33N9O6S
Molecular Weight659.73 g/mol
Exact Mass659.23
IUPAC Name4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1cc(NC(=O)C2=C(OCn3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)c3ccccc3S(=O)(=O)N2C)no1
InChIInChI=1S/C31H33N9O6S/c1-19-10-13-39(26(41)9-12-32)16-23(19)37(3)29-22-11-14-40(30(22)34-17-33-29)18-45-28-21-7-5-6-8-24(21)47(43,44)38(4)27(28)31(42)35-25-15-20(2)46-36-25/h5-8,11,14-15,17,19,23H,9-10,13,16,18H2,1-4H3,(H,35,36,42)/t19-,23+/m1/s1
InChIKeyJWHICWRQAITARN-XXBNENTESA-N
XLogP2.93
TPSA179.79 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.73
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 171731006) is 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is Cc1cc(NC(=O)C2=C(OCn3ccc4c(N(C)[C@H]5CN(C(=O)CC#N)CC[C@H]5C)ncnc43)c3ccccc3S(=O)(=O)N2C)no1.
What is the InChIKey of 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is JWHICWRQAITARN-XXBNENTESA-N. The full InChI is InChI=1S/C31H33N9O6S/c1-19-10-13-39(26(41)9-12-32)16-23(19)37(3)29-22-11-14-40(30(22)34-17-33-29)18-45-28-21-7-5-6-8-24(21)47(43,44)38(4)27(28)31(42)35-25-15-20(2)46-36-25/h5-8,11,14-15,17,19,23H,9-10,13,16,18H2,1-4H3,(H,35,36,42)/t19-,23+/m1/s1.
What are the key properties of 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 659.73 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 171731006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).