N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine

C35H40FN5O5S — CID 164534434

About N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine

N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164534434) has the molecular formula C35H40FN5O5S and a molecular weight of 661.80 g/mol. Its IUPAC name is N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 164534434
• Molecular Formula: C35H40FN5O5S
• Molecular Weight: 661.80 g/mol
• Exact Mass: 661.27
• IUPAC Name: N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: O=S1(=O)CC(CNc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(COC6CCCCO6)c45)ncc23)C1
• InChI: InChI=1S/C35H40FN5O5S/c36-30-31(26-10-4-8-24-7-3-9-25(29(24)26)19-45-28-11-1-2-16-44-28)37-18-27-32(30)39-34(40-33(27)38-17-23-20-47(42,43)21-23)46-22-35-12-5-14-41(35)15-6-13-35/h3-4,7-10,18,23,28H,1-2,5-6,11-17,19-22H2,(H,38,39,40)
• InChIKey: TWNZLZODZYIHRL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 115.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.80
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine (CID 164534434) is N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine is O=S1(=O)CC(CNc2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(COC6CCCCO6)c45)ncc23)C1.

What is the InChIKey of N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is TWNZLZODZYIHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40FN5O5S/c36-30-31(26-10-4-8-24-7-3-9-25(29(24)26)19-45-28-11-1-2-16-44-28)37-18-27-32(30)39-34(40-33(27)38-17-23-20-47(42,43)21-23)46-22-35-12-5-14-41(35)15-6-13-35/h3-4,7-10,18,23,28H,1-2,5-6,11-17,19-22H2,(H,38,39,40).

What are the key properties of N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine?

N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 661.80 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1,1-dioxothietan-3-yl)methyl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[8-(oxan-2-yloxymethyl)naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164534434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).