4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

C32H31N9O5S — CID 171731007

IUPAC4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3COC1=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc31)C2
InChIInChI=1S/C32H31N9O5S/c1-21-17-41(26(42)10-13-33)32(21)12-16-39(18-32)29-23-11-15-40(30(23)36-19-35-29)20-46-28-22-7-3-4-8-24(22)47(44,45)38(2)27(28)31(43)37-25-9-5-6-14-34-25/h3-9,11,14-15,19,21H,10,12,16-18,20H2,1-2H3,(H,34,37,43)/t21-,32-/m0/s1
InChIKeyMEKBOROHTPKSRC-MNAQKMTRSA-N
MW653.73 g/mol
LogP2.78
Rot. Bonds7

About 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide

4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 171731007) has the molecular formula C32H31N9O5S and a molecular weight of 653.73 g/mol. Its IUPAC name is 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
PubChem CID171731007
Molecular FormulaC32H31N9O5S
Molecular Weight653.73 g/mol
Exact Mass653.22
IUPAC Name4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
SMILESC[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3COC1=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc31)C2
InChIInChI=1S/C32H31N9O5S/c1-21-17-41(26(42)10-13-33)32(21)12-16-39(18-32)29-23-11-15-40(30(23)36-19-35-29)20-46-28-22-7-3-4-8-24(22)47(44,45)38(2)27(28)31(43)37-25-9-5-6-14-34-25/h3-9,11,14-15,19,21H,10,12,16-18,20H2,1-2H3,(H,34,37,43)/t21-,32-/m0/s1
InChIKeyMEKBOROHTPKSRC-MNAQKMTRSA-N
XLogP2.78
TPSA166.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 171731007) is 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3c1ccn3COC1=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc31)C2.
What is the InChIKey of 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is MEKBOROHTPKSRC-MNAQKMTRSA-N. The full InChI is InChI=1S/C32H31N9O5S/c1-21-17-41(26(42)10-13-33)32(21)12-16-39(18-32)29-23-11-15-40(30(23)36-19-35-29)20-46-28-22-7-3-4-8-24(22)47(44,45)38(2)27(28)31(43)37-25-9-5-6-14-34-25/h3-9,11,14-15,19,21H,10,12,16-18,20H2,1-2H3,(H,34,37,43)/t21-,32-/m0/s1.
What are the key properties of 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?
4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 653.73 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(3S,4R)-1-(2-cyanoacetyl)-3-methyl-1,7-diazaspiro[3.4]octan-7-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 171731007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).