2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane

C30H43FN6O4S — CID 167205219

About 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane

2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane (PubChem CID 167205219) has the molecular formula C30H43FN6O4S and a molecular weight of 602.78 g/mol. Its IUPAC name is 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane.

Molecular Properties

• Compound Name: 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane
• PubChem CID: 167205219
• Molecular Formula: C30H43FN6O4S
• Molecular Weight: 602.78 g/mol
• Exact Mass: 602.31
• IUPAC Name: 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@H](CN2CC3(CCC(NS(=O)O)CC3)C2)C1)C(C)C
• InChI: InChI=1S/C30H43FN6O4S/c1-20(2)37(21(3)4)29(38)25-13-23(31)5-6-26(25)41-27-14-32-19-33-28(27)36-12-9-22(16-36)15-35-17-30(18-35)10-7-24(8-11-30)34-42(39)40/h5-6,13-14,19-22,24,34H,7-12,15-18H2,1-4H3,(H,39,40)/t22-/m1/s1
• InChIKey: YYGQAUMUMUVYAL-JOCHJYFZSA-N
• XLogP: 4.46
• TPSA: 111.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.78
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane?

The IUPAC name of 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane (CID 167205219) is 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane.

What is the SMILES notation for 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane?

The canonical SMILES for 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC[C@H](CN2CC3(CCC(NS(=O)O)CC3)C2)C1)C(C)C.

What is the InChIKey of 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane?

The InChIKey is YYGQAUMUMUVYAL-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H43FN6O4S/c1-20(2)37(21(3)4)29(38)25-13-23(31)5-6-26(25)41-27-14-32-19-33-28(27)36-12-9-22(16-36)15-35-17-30(18-35)10-7-24(8-11-30)34-42(39)40/h5-6,13-14,19-22,24,34H,7-12,15-18H2,1-4H3,(H,39,40)/t22-/m1/s1.

What are the key properties of 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane?

2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane has a molecular weight of 602.78 g/mol, XLogP of 4.46, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-1-[5-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]-7-(sulfinoamino)-2-azaspiro[3.5]nonane is sourced from PubChem (CID 167205219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).