4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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

C32H31N9O5S — CID 171731018

IUPAC4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3cc(C)on3)N(C)S(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C32H31N9O5S/c1-20-14-27(38-46-20)37-32(42)29-30(23-10-6-7-11-26(23)47(43,44)39(29)3)45-19-40-13-12-24-28(34-18-35-31(24)40)22-15-36-41(17-22)25(16-33-2)21-8-4-5-9-21/h6-7,10-15,17-18,21,25H,4-5,8-9,16,19H2,1,3H3,(H,37,38,42)/t25-/m1/s1
InChIKeyDDJJELJUKOQUNO-RUZDIDTESA-N
MW653.73 g/mol
LogP4.86
Rot. Bonds9

About 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 171731018) has the molecular formula C32H31N9O5S and a molecular weight of 653.73 g/mol. Its IUPAC name is 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 CID171731018
Molecular FormulaC32H31N9O5S
Molecular Weight653.73 g/mol
Exact Mass653.22
IUPAC Name4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3cc(C)on3)N(C)S(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C32H31N9O5S/c1-20-14-27(38-46-20)37-32(42)29-30(23-10-6-7-11-26(23)47(43,44)39(29)3)45-19-40-13-12-24-28(34-18-35-31(24)40)22-15-36-41(17-22)25(16-33-2)21-8-4-5-9-21/h6-7,10-15,17-18,21,25H,4-5,8-9,16,19H2,1,3H3,(H,37,38,42)/t25-/m1/s1
InChIKeyDDJJELJUKOQUNO-RUZDIDTESA-N
XLogP4.86
TPSA154.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.73
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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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Related Compounds

methyl (3R)-3-cyclopentyl-3-[4-[7-(12,12-dimethyltridecoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanoate
CID 151203582
4-[[4-[1-[3-(cyanomethyl)-1-ethylsulfonylazetidin-3-yl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-ylthieno[3,2-e]thiazine-3-carboxamide
CID 166484470
6-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-5-(2,2-dimethoxyethyl)pyrimidin-4-amine;4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;methane
CID 167638729
4-chloro-7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine;(3S)-3-cyclopentyl-3-[4-[7-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 161128417
2-benzyl-4-hydroxy-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54712209
benzyl 3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidine-1-carboxylate;3-pyrrolidin-3-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 87167743
4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-[(1S)-1-cyclohexylethyl]-2-fluorobenzamide
CID 71208088
3-cyclopentylprop-2-ynenitrile;(3R)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(Z)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]prop-2-enenitrile;methane;sulfane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane
CID 161495882
4-hydroxy-2-methyl-N-[5-(octoxymethyl)-1,2-oxazol-3-yl]-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 70411147
2-[3-[2-cyano-1-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-6-methylsulfanylbenzonitrile
CID 66820913
2-[2-[[(R)-cyclohexyl(phenyl)methyl]amino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 39594509
(3S)-3-cyclobutyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;phosphoric acid
CID 53372673

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 171731018) is 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3cc(C)on3)N(C)S(=O)(=O)c3ccccc32)cn1.
What is the InChIKey of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 DDJJELJUKOQUNO-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31N9O5S/c1-20-14-27(38-46-20)37-32(42)29-30(23-10-6-7-11-26(23)47(43,44)39(29)3)45-19-40-13-12-24-28(34-18-35-31(24)40)22-15-36-41(17-22)25(16-33-2)21-8-4-5-9-21/h6-7,10-15,17-18,21,25H,4-5,8-9,16,19H2,1,3H3,(H,37,38,42)/t25-/m1/s1.
What are the key properties of 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 653.73 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]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 171731018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).