1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

C31H33FI2N8O2S — CID 170704171

About 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 170704171) has the molecular formula C31H33FI2N8O2S and a molecular weight of 854.53 g/mol. Its IUPAC name is 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 170704171
• Molecular Formula: C31H33FI2N8O2S
• Molecular Weight: 854.53 g/mol
• Exact Mass: 854.05
• IUPAC Name: 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(C)C4)nc3c(F)c(-c4cccc5sc(N(I)I)nc45)ncc23)C1
• InChI: InChI=1S/C31H33FI2N8O2S/c1-4-23(43)40-12-9-19(16-40)39(3)28-21-14-35-26(20-7-5-8-22-25(20)37-30(45-22)42(33)34)24(32)27(21)36-29(38-28)44-17-31-10-6-11-41(31)15-18(2)13-31/h4-5,7-8,14,18-19H,1,6,9-13,15-17H2,2-3H3
• InChIKey: KBMCNTOQVFHYAG-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 90.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.53
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one (CID 170704171) is 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N(C)c2nc(OCC34CCCN3CC(C)C4)nc3c(F)c(-c4cccc5sc(N(I)I)nc45)ncc23)C1.

What is the InChIKey of 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is KBMCNTOQVFHYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FI2N8O2S/c1-4-23(43)40-12-9-19(16-40)39(3)28-21-14-35-26(20-7-5-8-22-25(20)37-30(45-22)42(33)34)24(32)27(21)36-29(38-28)44-17-31-10-6-11-41(31)15-18(2)13-31/h4-5,7-8,14,18-19H,1,6,9-13,15-17H2,2-3H3.

What are the key properties of 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 854.53 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[7-[2-(diiodoamino)-1,3-benzothiazol-4-yl]-8-fluoro-2-[(2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]pyrido[4,3-d]pyrimidin-4-yl]-methylamino]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 170704171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).