(2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

C39H51ClFN7O6 — CID 178162214

About (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol

(2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162214) has the molecular formula C39H51ClFN7O6 and a molecular weight of 768.33 g/mol. Its IUPAC name is (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162214
• Molecular Formula: C39H51ClFN7O6
• Molecular Weight: 768.33 g/mol
• Exact Mass: 767.36
• IUPAC Name: (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OC[C@]34CCC[C@H]3N(C3C[C@@H](C)O[C@@H](C)C3)CCC4)nc(N3C[C@H](CO)OC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C39H51ClFN7O6/c1-21-12-24(13-22(2)54-21)48-11-7-10-39(9-6-8-29(39)48)20-53-37-44-34-31(35(45-37)47-16-25(17-49)52-19-38(4,50)18-47)36(51-5)43-33(32(34)41)30-23(3)27(40)14-28-26(30)15-42-46-28/h14-15,21-22,24-25,29,49-50H,6-13,16-20H2,1-5H3,(H,42,46)/t21-,22+,24?,25-,29-,38+,39-/m1/s1
• InChIKey: UISFXOYVGYGFEO-GTVWLHAUSA-N
• XLogP: 5.60
• TPSA: 151.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	768.33
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol (CID 178162214) is (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OC[C@]34CCC[C@H]3N(C3C[C@@H](C)O[C@@H](C)C3)CCC4)nc(N3C[C@H](CO)OC[C@@](C)(O)C3)c12.

What is the InChIKey of (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is UISFXOYVGYGFEO-GTVWLHAUSA-N. The full InChI is InChI=1S/C39H51ClFN7O6/c1-21-12-24(13-22(2)54-21)48-11-7-10-39(9-6-8-29(39)48)20-53-37-44-34-31(35(45-37)47-16-25(17-49)52-19-38(4,50)18-47)36(51-5)43-33(32(34)41)30-23(3)27(40)14-28-26(30)15-42-46-28/h14-15,21-22,24-25,29,49-50H,6-13,16-20H2,1-5H3,(H,42,46)/t21-,22+,24?,25-,29-,38+,39-/m1/s1.

What are the key properties of (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol?

(2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 768.33 g/mol, XLogP of 5.60, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,6S)-4-[2-[[(4aS,7aR)-1-[(2S,6R)-2,6-dimethyloxan-4-yl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-2-(hydroxymethyl)-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).