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

C34H33ClF2N6O2 — CID 176776172

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

4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine (PubChem CID 176776172) has the molecular formula C34H33ClF2N6O2 and a molecular weight of 633.14 g/mol. Its IUPAC name is 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine.

Molecular Properties

• Compound Name: 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine
• PubChem CID: 176776172
• Molecular Formula: C34H33ClF2N6O2
• Molecular Weight: 633.14 g/mol
• Exact Mass: 632.24
• IUPAC Name: 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine
• SMILES: [2H]C([2H])(Oc1nc(N2CCOC[C@@H]3[C@@H](Cl)[C@@H]32)c2cnc(-c3cc(N)cc4cccc(C#C)c34)c(F)c2n1)[C@@]12CCCN1[C@H](C)[C@H](F)C2
• InChI: InChI=1S/C34H33ClF2N6O2/c1-3-19-6-4-7-20-12-21(38)13-22(26(19)20)29-28(37)30-23(15-39-29)32(42-10-11-44-16-24-27(35)31(24)42)41-33(40-30)45-17-34-8-5-9-43(34)18(2)25(36)14-34/h1,4,6-7,12-13,15,18,24-25,27,31H,5,8-11,14,16-17,38H2,2H3/t18-,24-,25-,27-,31-,34+/m1/s1/i17D2
• InChIKey: UMZFEVNWWXRZKT-DRRDMWKUSA-N
• XLogP: 5.33
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.14
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine (CID 176776172) is 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine.

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

The canonical SMILES for 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine is [2H]C([2H])(Oc1nc(N2CCOC[C@@H]3[C@@H](Cl)[C@@H]32)c2cnc(-c3cc(N)cc4cccc(C#C)c34)c(F)c2n1)[C@@]12CCCN1[C@H](C)[C@H](F)C2.

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

The InChIKey is UMZFEVNWWXRZKT-DRRDMWKUSA-N. The full InChI is InChI=1S/C34H33ClF2N6O2/c1-3-19-6-4-7-20-12-21(38)13-22(26(19)20)29-28(37)30-23(15-39-29)32(42-10-11-44-16-24-27(35)31(24)42)41-33(40-30)45-17-34-8-5-9-43(34)18(2)25(36)14-34/h1,4,6-7,12-13,15,18,24-25,27,31H,5,8-11,14,16-17,38H2,2H3/t18-,24-,25-,27-,31-,34+/m1/s1/i17D2.

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

4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine has a molecular weight of 633.14 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,7R,8R)-8-chloro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]-2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine is sourced from PubChem (CID 176776172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).