7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

C34H46ClFN8O5S — CID 174217818

About 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane

7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (PubChem CID 174217818) has the molecular formula C34H46ClFN8O5S and a molecular weight of 733.31 g/mol. Its IUPAC name is 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
• PubChem CID: 174217818
• Molecular Formula: C34H46ClFN8O5S
• Molecular Weight: 733.31 g/mol
• Exact Mass: 732.30
• IUPAC Name: 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(c4cnn(C)c4Cl)S(=O)O)CO3)CC2)C1)C(C)C
• InChI: InChI=1S/C34H46ClFN8O5S/c1-22(2)43(23(3)4)33(45)27-14-24(36)6-9-29(27)49-30-16-37-21-38-32(30)42-19-34(20-42)10-12-41(13-11-34)17-26-8-7-25(18-48-26)44(50(46)47)28-15-39-40(5)31(28)35/h6,9,14-16,21-23,25-26H,7-8,10-13,17-20H2,1-5H3,(H,46,47)/t25-,26+/m1/s1
• InChIKey: APSLRJAHWXCXIZ-FTJBHMTQSA-N
• XLogP: 5.15
• TPSA: 129.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.31
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The IUPAC name of 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane (CID 174217818) is 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane.

What is the SMILES notation for 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The canonical SMILES for 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(C[C@@H]3CC[C@@H](N(c4cnn(C)c4Cl)S(=O)O)CO3)CC2)C1)C(C)C.

What is the InChIKey of 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

The InChIKey is APSLRJAHWXCXIZ-FTJBHMTQSA-N. The full InChI is InChI=1S/C34H46ClFN8O5S/c1-22(2)43(23(3)4)33(45)27-14-24(36)6-9-29(27)49-30-16-37-21-38-32(30)42-19-34(20-42)10-12-41(13-11-34)17-26-8-7-25(18-48-26)44(50(46)47)28-15-39-40(5)31(28)35/h6,9,14-16,21-23,25-26H,7-8,10-13,17-20H2,1-5H3,(H,46,47)/t25-,26+/m1/s1.

What are the key properties of 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane?

7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane has a molecular weight of 733.31 g/mol, XLogP of 5.15, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(2S,5R)-5-[(5-chloro-1-methylpyrazol-4-yl)-sulfinoamino]oxan-2-yl]methyl]-2-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-2,7-diazaspiro[3.5]nonane is sourced from PubChem (CID 174217818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).