6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline

C31H37FN5O6S- — CID 170189294

About 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline

6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline (PubChem CID 170189294) has the molecular formula C31H37FN5O6S- and a molecular weight of 626.73 g/mol. Its IUPAC name is 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline.

Molecular Properties

• Compound Name: 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
• PubChem CID: 170189294
• Molecular Formula: C31H37FN5O6S-
• Molecular Weight: 626.73 g/mol
• Exact Mass: 626.25
• IUPAC Name: 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline
• SMILES: CCC(C)N(c1ccc(F)c(Oc2ccc3ncn(CCC4CCN(C(=O)OC(C)(C)C)CC4)c(=O)c3c2)c1C#N)S(=O)[O-]
• InChI: InChI=1S/C31H38FN5O6S/c1-6-20(2)37(44(40)41)27-10-8-25(32)28(24(27)18-33)42-22-7-9-26-23(17-22)29(38)36(19-34-26)16-13-21-11-14-35(15-12-21)30(39)43-31(3,4)5/h7-10,17,19-21H,6,11-16H2,1-5H3,(H,40,41)/p-1
• InChIKey: UQVLHJKZCPVBKG-UHFFFAOYSA-M
• XLogP: 5.64
• TPSA: 140.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.73
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The IUPAC name of 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline (CID 170189294) is 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline.

What is the SMILES notation for 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The canonical SMILES for 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline is CCC(C)N(c1ccc(F)c(Oc2ccc3ncn(CCC4CCN(C(=O)OC(C)(C)C)CC4)c(=O)c3c2)c1C#N)S(=O)[O-].

What is the InChIKey of 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

The InChIKey is UQVLHJKZCPVBKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H38FN5O6S/c1-6-20(2)37(44(40)41)27-10-8-25(32)28(24(27)18-33)42-22-7-9-26-23(17-22)29(38)36(19-34-26)16-13-21-11-14-35(15-12-21)30(39)43-31(3,4)5/h7-10,17,19-21H,6,11-16H2,1-5H3,(H,40,41)/p-1.

What are the key properties of 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline?

6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline has a molecular weight of 626.73 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[butan-2-yl(sulfinato)amino]-2-cyano-6-fluorophenoxy]-3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]ethyl]-4-oxoquinazoline is sourced from PubChem (CID 170189294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).