2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane

C60H69F7N10O6S — CID 166535601

About 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane (PubChem CID 166535601) has the molecular formula C60H69F7N10O6S and a molecular weight of 1191.33 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
• PubChem CID: 166535601
• Molecular Formula: C60H69F7N10O6S
• Molecular Weight: 1191.33 g/mol
• Exact Mass: 1190.50
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane
• SMILES: CC(C)C.COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.O=C(CCOCCCN1CCCC1)NCC(=O)N1CCCC1C(=O)NC(CO)c1ccc(-c2c(F)cccc2F)cc1
• InChI: InChI=1S/C31H40F2N4O5.C25H19F5N6OS.C4H10/c32-24-6-3-7-25(33)30(24)23-11-9-22(10-12-23)26(21-38)35-31(41)27-8-4-17-37(27)29(40)20-34-28(39)13-19-42-18-5-16-36-14-1-2-15-36;1-37-24-34-20-13(23(35-24)36-8-10-2-3-11(9-36)33-10)6-15(25(28,29)30)18(19(20)27)12-4-5-16(26)21-17(12)14(7-31)22(32)38-21;1-4(2)3/h3,6-7,9-12,26-27,38H,1-2,4-5,8,13-21H2,(H,34,39)(H,35,41);4-6,10-11,33H,2-3,8-9,32H2,1H3;4H,1-3H3
• InChIKey: VWDXGPHAXLFEPH-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 211.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.33
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane (CID 166535601) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane.

What is the SMILES notation for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane is CC(C)C.COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.O=C(CCOCCCN1CCCC1)NCC(=O)N1CCCC1C(=O)NC(CO)c1ccc(-c2c(F)cccc2F)cc1.

What is the InChIKey of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?

The InChIKey is VWDXGPHAXLFEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N4O5.C25H19F5N6OS.C4H10/c32-24-6-3-7-25(33)30(24)23-11-9-22(10-12-23)26(21-38)35-31(41)27-8-4-17-37(27)29(40)20-34-28(39)13-19-42-18-5-16-36-14-1-2-15-36;1-37-24-34-20-13(23(35-24)36-8-10-2-3-11(9-36)33-10)6-15(25(28,29)30)18(19(20)27)12-4-5-16(26)21-17(12)14(7-31)22(32)38-21;1-4(2)3/h3,6-7,9-12,26-27,38H,1-2,4-5,8,13-21H2,(H,34,39)(H,35,41);4-6,10-11,33H,2-3,8-9,32H2,1H3;4H,1-3H3.

What are the key properties of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane?

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane has a molecular weight of 1191.33 g/mol, XLogP of 9.66, 17 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;N-[1-[4-(2,6-difluorophenyl)phenyl]-2-hydroxyethyl]-1-[2-[3-(3-pyrrolidin-1-ylpropoxy)propanoylamino]acetyl]pyrrolidine-2-carboxamide;2-methylpropane is sourced from PubChem (CID 166535601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).