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

C33H31N9O4S — CID 171731008

About 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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 171731008) has the molecular formula C33H31N9O4S and a molecular weight of 649.74 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-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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: 171731008
• Molecular Formula: C33H31N9O4S
• Molecular Weight: 649.74 g/mol
• Exact Mass: 649.22
• IUPAC Name: 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-yl]pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide
• SMILES: [C-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)N(C)S(=O)(=O)c3ccccc32)cn1
• InChI: InChI=1S/C33H31N9O4S/c1-34-18-26(22-9-3-4-10-22)42-19-23(17-38-42)29-25-14-16-41(32(25)37-20-36-29)21-46-31-24-11-5-6-12-27(24)47(44,45)40(2)30(31)33(43)39-28-13-7-8-15-35-28/h5-8,11-17,19-20,22,26H,3-4,9-10,18,21H2,2H3,(H,35,39,43)/t26-/m1/s1
• InChIKey: RHKLDWZUZYRZPX-AREMUKBSSA-N
• XLogP: 4.96
• TPSA: 141.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	649.74
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

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-1,1-dioxo-N-pyridin-2-yl-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-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide (CID 171731008) is 4-[[4-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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-[1-[(1S)-1-cyclopentyl-2-isocyanoethyl]pyrazol-4-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-]#[N+]C[C@H](C1CCCC1)n1cc(-c2ncnc3c2ccn3COC2=C(C(=O)Nc3ccccn3)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-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide?

The InChIKey is RHKLDWZUZYRZPX-AREMUKBSSA-N. The full InChI is InChI=1S/C33H31N9O4S/c1-34-18-26(22-9-3-4-10-22)42-19-23(17-38-42)29-25-14-16-41(32(25)37-20-36-29)21-46-31-24-11-5-6-12-27(24)47(44,45)40(2)30(31)33(43)39-28-13-7-8-15-35-28/h5-8,11-17,19-20,22,26H,3-4,9-10,18,21H2,2H3,(H,35,39,43)/t26-/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-1,1-dioxo-N-pyridin-2-yl-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-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 649.74 g/mol, XLogP of 4.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 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-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 171731008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).