2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile

C36H47F4N9O2 — CID 176509924

About 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509924) has the molecular formula C36H47F4N9O2 and a molecular weight of 713.83 g/mol. Its IUPAC name is 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176509924
• Molecular Formula: C36H47F4N9O2
• Molecular Weight: 713.83 g/mol
• Exact Mass: 713.38
• IUPAC Name: 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc(N)nc([C@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C4)c3C[C@@H]2C)c1C(F)(F)F
• InChI: InChI=1S/C36H47F4N9O2/c1-22-15-27-28(17-26(22)32-31(36(38,39)40)23(2)16-29(42)44-32)43-34(51-21-35-9-6-12-48(35)19-24(37)18-35)45-33(27)47-13-14-49(25(20-47)8-10-41)30(50)7-5-11-46(3)4/h5,7,16,22,24-26H,6,8-9,11-15,17-21H2,1-4H3,(H2,42,44)/b7-5+/t22-,24+,25-,26-,35-/m0/s1
• InChIKey: WJJGSAYAAFCNOJ-VPIWNIGNSA-N
• XLogP: 4.30
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.83
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509924) is 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cc(N)nc([C@H]2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/CN(C)C)[C@@H](CC#N)C4)c3C[C@@H]2C)c1C(F)(F)F.

What is the InChIKey of 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is WJJGSAYAAFCNOJ-VPIWNIGNSA-N. The full InChI is InChI=1S/C36H47F4N9O2/c1-22-15-27-28(17-26(22)32-31(36(38,39)40)23(2)16-29(42)44-32)43-34(51-21-35-9-6-12-48(35)19-24(37)18-35)45-33(27)47-13-14-49(25(20-47)8-10-41)30(50)7-5-11-46(3)4/h5,7,16,22,24-26H,6,8-9,11-15,17-21H2,1-4H3,(H2,42,44)/b7-5+/t22-,24+,25-,26-,35-/m0/s1.

What are the key properties of 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 713.83 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(6S,7S)-7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-[(E)-4-(dimethylamino)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).