4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

C34H32ClF3N6O3 — CID 176776763

About 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine

4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (PubChem CID 176776763) has the molecular formula C34H32ClF3N6O3 and a molecular weight of 667.13 g/mol. Its IUPAC name is 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• PubChem CID: 176776763
• Molecular Formula: C34H32ClF3N6O3
• Molecular Weight: 667.13 g/mol
• Exact Mass: 666.23
• IUPAC Name: 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CCOC[C@H]3[C@H](Cl)[C@H]32)c2c(OC)nc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C34H32ClF3N6O3/c1-3-20-23(37)6-5-17-11-19(39)12-21(24(17)20)28-27(38)29-25(32(40-28)45-2)31(44-9-10-46-15-22-26(35)30(22)44)42-33(41-29)47-16-34-7-4-8-43(34)14-18(36)13-34/h1,5-6,11-12,18,22,26,30H,4,7-10,13-16,39H2,2H3/t18-,22+,26+,30+,34+/m1/s1/i16D2
• InChIKey: BAEVVPYUBYYOLL-FNUJTTOWSA-N
• XLogP: 5.09
• TPSA: 98.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.13
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The IUPAC name of 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine (CID 176776763) is 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine.

What is the SMILES notation for 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The canonical SMILES for 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is [2H]C([2H])(Oc1nc(N2CCOC[C@H]3[C@H](Cl)[C@H]32)c2c(OC)nc(-c3cc(N)cc4ccc(F)c(C#C)c34)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

The InChIKey is BAEVVPYUBYYOLL-FNUJTTOWSA-N. The full InChI is InChI=1S/C34H32ClF3N6O3/c1-3-20-23(37)6-5-17-11-19(39)12-21(24(17)20)28-27(38)29-25(32(40-28)45-2)31(44-9-10-46-15-22-26(35)30(22)44)42-33(41-29)47-16-34-7-4-8-43(34)14-18(36)13-34/h1,5-6,11-12,18,22,26,30H,4,7-10,13-16,39H2,2H3/t18-,22+,26+,30+,34+/m1/s1/i16D2.

What are the key properties of 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine?

4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine has a molecular weight of 667.13 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,7S,8S)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-amine is sourced from PubChem (CID 176776763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).