2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol

C27H34N6O3S — CID 71208205

IUPAC2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol
SMILESCCCN1c2cc(C(C)(C)O)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
InChIInChI=1S/C27H34N6O3S/c1-5-12-33-23-17-19(27(2,3)34)6-11-22(23)25-24(37(33,35)36)18-28-26(30-25)29-20-7-9-21(10-8-20)32-15-13-31(4)14-16-32/h6-11,17-18,34H,5,12-16H2,1-4H3,(H,28,29,30)
InChIKeyOVQGQXWOLUFPCZ-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.79
Rot. Bonds6

About 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol

2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol (PubChem CID 71208205) has the molecular formula C27H34N6O3S and a molecular weight of 522.68 g/mol. Its IUPAC name is 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol
PubChem CID71208205
Molecular FormulaC27H34N6O3S
Molecular Weight522.68 g/mol
Exact Mass522.24
IUPAC Name2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol
SMILESCCCN1c2cc(C(C)(C)O)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O
InChIInChI=1S/C27H34N6O3S/c1-5-12-33-23-17-19(27(2,3)34)6-11-22(23)25-24(37(33,35)36)18-28-26(30-25)29-20-7-9-21(10-8-20)32-15-13-31(4)14-16-32/h6-11,17-18,34H,5,12-16H2,1-4H3,(H,28,29,30)
InChIKeyOVQGQXWOLUFPCZ-UHFFFAOYSA-N
XLogP3.79
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71207903
N-(4-aminocyclohexyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 71208163
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
N-cyclopropyl-4-[5,5-dihydroxy-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]benzamide
CID 71207901
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208011
2-[5-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[3,4-d]pyrimidin-1-yl]-3-pyridinyl]propan-2-ol
CID 171729698
N-(2-methoxyethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-6-propylpyrimido[5,4-c][2,1]benzothiazine-8-carboxamide
CID 90146210
6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimido[5,4-c][2,1]benzothiazin-2-amine
CID 90146060
N-[3-methyl-4-(4-methyl-1,4-diazepan-1-yl)phenyl]-8,8-dioxo-9-prop-2-enyl-8λ6-thia-3,5,9,11-tetrazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 71487329
2-[6-[6-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-pyridinyl]propan-2-ol
CID 155147142
N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 68702089
N-[5-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]-3-pyridinyl]propanamide
CID 139310528

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol?
The IUPAC name of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol (CID 71208205) is 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol.
What is the SMILES notation for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol?
The canonical SMILES for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol is CCCN1c2cc(C(C)(C)O)ccc2-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2S1(=O)=O.
What is the InChIKey of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol?
The InChIKey is OVQGQXWOLUFPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3S/c1-5-12-33-23-17-19(27(2,3)34)6-11-22(23)25-24(37(33,35)36)18-28-26(30-25)29-20-7-9-21(10-8-20)32-15-13-31(4)14-16-32/h6-11,17-18,34H,5,12-16H2,1-4H3,(H,28,29,30).
What are the key properties of 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol?
2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol has a molecular weight of 522.68 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6-propylpyrimido[5,4-c][2,1]benzothiazin-8-yl]propan-2-ol is sourced from PubChem (CID 71208205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).