7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine

C33H34F2N6O — CID 170619004

About 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170619004) has the molecular formula C33H34F2N6O and a molecular weight of 568.67 g/mol. Its IUPAC name is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170619004
• Molecular Formula: C33H34F2N6O
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.28
• IUPAC Name: 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine
• SMILES: C#Cc1cccc2cccc(-c3ncc4c(N(C)C5CCNCC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C33H34F2N6O/c1-3-21-7-4-8-22-9-5-10-25(27(21)22)29-28(35)30-26(18-37-29)31(40(2)24-11-14-36-15-12-24)39-32(38-30)42-20-33-13-6-16-41(33)19-23(34)17-33/h1,4-5,7-10,18,23-24,36H,6,11-17,19-20H2,2H3/t23?,33-/m0/s1
• InChIKey: GCFCWBCBTQMNRZ-PLWXKYDASA-N
• XLogP: 5.11
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine (CID 170619004) is 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine is C#Cc1cccc2cccc(-c3ncc4c(N(C)C5CCNCC5)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is GCFCWBCBTQMNRZ-PLWXKYDASA-N. The full InChI is InChI=1S/C33H34F2N6O/c1-3-21-7-4-8-22-9-5-10-25(27(21)22)29-28(35)30-26(18-37-29)31(40(2)24-11-14-36-15-12-24)39-32(38-30)42-20-33-13-6-16-41(33)19-23(34)17-33/h1,4-5,7-10,18,23-24,36H,6,11-17,19-20H2,2H3/t23?,33-/m0/s1.

What are the key properties of 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine?

7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 568.67 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-N-methyl-N-piperidin-4-ylpyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170619004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).