1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

C33H42FIN7O2P — CID 164534542

About 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol

1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (PubChem CID 164534542) has the molecular formula C33H42FIN7O2P and a molecular weight of 745.62 g/mol. Its IUPAC name is 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• PubChem CID: 164534542
• Molecular Formula: C33H42FIN7O2P
• Molecular Weight: 745.62 g/mol
• Exact Mass: 745.22
• IUPAC Name: 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol
• SMILES: CCN1CCCC1(CC)COc1nc(N2CCCC(C)(O)C2)c2cnc(-c3c(C4CC4)c(C)cc4c3cnn4PI)c(F)c2n1
• InChI: InChI=1S/C33H42FIN7O2P/c1-5-33(12-8-14-41(33)6-2)19-44-31-38-28-23(30(39-31)40-13-7-11-32(4,43)18-40)16-36-29(27(28)34)26-22-17-37-42(45-35)24(22)15-20(3)25(26)21-9-10-21/h15-17,21,43,45H,5-14,18-19H2,1-4H3
• InChIKey: YESRBDSGCHUNSU-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.62
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The IUPAC name of 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol (CID 164534542) is 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol.

What is the SMILES notation for 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The canonical SMILES for 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is CCN1CCCC1(CC)COc1nc(N2CCCC(C)(O)C2)c2cnc(-c3c(C4CC4)c(C)cc4c3cnn4PI)c(F)c2n1.

What is the InChIKey of 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

The InChIKey is YESRBDSGCHUNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FIN7O2P/c1-5-33(12-8-14-41(33)6-2)19-44-31-38-28-23(30(39-31)40-13-7-11-32(4,43)18-40)16-36-29(27(28)34)26-22-17-37-42(45-35)24(22)15-20(3)25(26)21-9-10-21/h15-17,21,43,45H,5-14,18-19H2,1-4H3.

What are the key properties of 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol?

1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol has a molecular weight of 745.62 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(5-cyclopropyl-1-iodophosphanyl-6-methylindazol-4-yl)-2-[(1,2-diethylpyrrolidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperidin-3-ol is sourced from PubChem (CID 164534542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).