N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine

C32H33FI2N6O — CID 178000418

About N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine

N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine (PubChem CID 178000418) has the molecular formula C32H33FI2N6O and a molecular weight of 790.46 g/mol. Its IUPAC name is N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine
• PubChem CID: 178000418
• Molecular Formula: C32H33FI2N6O
• Molecular Weight: 790.46 g/mol
• Exact Mass: 790.08
• IUPAC Name: N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N(I)CCN(I)CCC)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C32H33FI2N6O/c1-3-15-40(34)18-19-41(35)30-25-20-36-28(24-12-6-11-23-10-5-9-22(4-2)26(23)24)27(33)29(25)37-31(38-30)42-21-32-13-7-16-39(32)17-8-14-32/h2,5-6,9-12,20H,3,7-8,13-19,21H2,1H3
• InChIKey: MLKVKGWPVXHPNP-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 57.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.46
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine?

The IUPAC name of N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine (CID 178000418) is N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine.

What is the SMILES notation for N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine?

The canonical SMILES for N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine is C#Cc1cccc2cccc(-c3ncc4c(N(I)CCN(I)CCC)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine?

The InChIKey is MLKVKGWPVXHPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FI2N6O/c1-3-15-40(34)18-19-41(35)30-25-20-36-28(24-12-6-11-23-10-5-9-22(4-2)26(23)24)27(33)29(25)37-31(38-30)42-21-32-13-7-16-39(32)17-8-14-32/h2,5-6,9-12,20H,3,7-8,13-19,21H2,1H3.

What are the key properties of N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine?

N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine has a molecular weight of 790.46 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N'-diiodo-N-propylethane-1,2-diamine is sourced from PubChem (CID 178000418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).