N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

C35H36F3N7O3 — CID 164534427

About N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine

N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164534427) has the molecular formula C35H36F3N7O3 and a molecular weight of 659.71 g/mol. Its IUPAC name is N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 164534427
• Molecular Formula: C35H36F3N7O3
• Molecular Weight: 659.71 g/mol
• Exact Mass: 659.28
• IUPAC Name: N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(NCc5cccnc5N)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H36F3N7O3/c1-3-24-27(37)8-7-20-12-23(48-19-46-2)13-25(28(20)24)30-29(38)31-26(16-41-30)33(42-15-21-6-4-10-40-32(21)39)44-34(43-31)47-18-35-9-5-11-45(35)17-22(36)14-35/h4,6-8,10,12-13,16,22H,3,5,9,11,14-15,17-19H2,1-2H3,(H2,39,40)(H,42,43,44)/t22-,35+/m1/s1
• InChIKey: RLKJZYMXRXLXLA-DGOBPVDHSA-N
• XLogP: 6.21
• TPSA: 120.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 164534427) is N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is CCc1c(F)ccc2cc(OCOC)cc(-c3ncc4c(NCc5cccnc5N)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is RLKJZYMXRXLXLA-DGOBPVDHSA-N. The full InChI is InChI=1S/C35H36F3N7O3/c1-3-24-27(37)8-7-20-12-23(48-19-46-2)13-25(28(20)24)30-29(38)31-26(16-41-30)33(42-15-21-6-4-10-40-32(21)39)44-34(43-31)47-18-35-9-5-11-45(35)17-22(36)14-35/h4,6-8,10,12-13,16,22H,3,5,9,11,14-15,17-19H2,1-2H3,(H2,39,40)(H,42,43,44)/t22-,35+/m1/s1.

What are the key properties of N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine?

N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 659.71 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-amino-3-pyridinyl)methyl]-7-[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164534427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).