2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide

C31H34N8O3S — CID 71207987

About 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (PubChem CID 71207987) has the molecular formula C31H34N8O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• PubChem CID: 71207987
• Molecular Formula: C31H34N8O3S
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.25
• IUPAC Name: 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
• SMILES: CCCN1c2cc(C(=O)NCc3cccnc3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
• InChI: InChI=1S/C31H34N8O3S/c1-3-13-39-27-18-23(30(40)33-20-22-5-4-12-32-19-22)6-11-26(27)29-28(43(39,41)42)21-34-31(36-29)35-24-7-9-25(10-8-24)38-16-14-37(2)15-17-38/h4-12,18-19,21H,3,13-17,20H2,1-2H3,(H,33,40)(H,34,35,36)
• InChIKey: GGHGRZFPYAIXLW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 123.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide (CID 71207987) is 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide.

What is the SMILES notation for 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is CCCN1c2cc(C(=O)NCc3cccnc3)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O.

What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

The InChIKey is GGHGRZFPYAIXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O3S/c1-3-13-39-27-18-23(30(40)33-20-22-5-4-12-32-19-22)6-11-26(27)29-28(43(39,41)42)21-34-31(36-29)35-24-7-9-25(10-8-24)38-16-14-37(2)15-17-38/h4-12,18-19,21H,3,13-17,20H2,1-2H3,(H,33,40)(H,34,35,36).

What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide?

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide has a molecular weight of 598.73 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propyl-N-(pyridin-3-ylmethyl)pyrimido[5,4-c][2,1]benzothiazine-8-carboxamide is sourced from PubChem (CID 71207987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).