4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C32H31N9O4S2 — CID 171731009

IUPAC4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ncc(C)s3)N(C)S(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C32H31N9O4S2/c1-20-14-34-32(46-20)38-31(42)28-29(23-10-6-7-11-26(23)47(43,44)39(28)3)45-19-40-13-12-24-27(35-18-36-30(24)40)22-15-37-41(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,34,38,42)/t25-/m1/s1
InChIKeyOTWKSFLYJQHJKD-RUZDIDTESA-N
MW669.79 g/mol
LogP5.33
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-1,3-thiazol-2-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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 171731009) has the molecular formula C32H31N9O4S2 and a molecular weight of 669.79 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-1,3-thiazol-2-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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID171731009
Molecular FormulaC32H31N9O4S2
Molecular Weight669.79 g/mol
Exact Mass669.19
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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILES[C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ncc(C)s3)N(C)S(=O)(=O)c3ccccc32)cn1
InChIInChI=1S/C32H31N9O4S2/c1-20-14-34-32(46-20)38-31(42)28-29(23-10-6-7-11-26(23)47(43,44)39(28)3)45-19-40-13-12-24-27(35-18-36-30(24)40)22-15-37-41(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,34,38,42)/t25-/m1/s1
InChIKeyOTWKSFLYJQHJKD-RUZDIDTESA-N
XLogP5.33
TPSA141.49 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500669.79
LogP ≤ 55.33
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-1,3-thiazol-2-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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-N-(5-methyl-1,3-thiazol-2-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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 171731009) 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-1,3-thiazol-2-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-1,3-thiazol-2-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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ncc(C)s3)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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is OTWKSFLYJQHJKD-RUZDIDTESA-N. The full InChI is InChI=1S/C32H31N9O4S2/c1-20-14-34-32(46-20)38-31(42)28-29(23-10-6-7-11-26(23)47(43,44)39(28)3)45-19-40-13-12-24-27(35-18-36-30(24)40)22-15-37-41(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,34,38,42)/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-1,3-thiazol-2-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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 669.79 g/mol, XLogP of 5.33, 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-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 171731009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).