2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C36H45F4N9O2 — CID 169128075

About 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169128075) has the molecular formula C36H45F4N9O2 and a molecular weight of 711.81 g/mol. Its IUPAC name is 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169128075
• Molecular Formula: C36H45F4N9O2
• Molecular Weight: 711.81 g/mol
• Exact Mass: 711.36
• IUPAC Name: 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: Cc1cc(N)nc(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/C5CCN5)[C@@H](CC#N)C4)c3CC2C)c1C(F)(F)F
• InChI: InChI=1S/C36H45F4N9O2/c1-21-14-27-28(16-26(21)32-31(36(38,39)40)22(2)15-29(42)45-32)44-34(51-20-35-8-3-11-48(35)18-23(37)17-35)46-33(27)47-12-13-49(25(19-47)6-9-41)30(50)5-4-24-7-10-43-24/h4-5,15,21,23-26,43H,3,6-8,10-14,16-20H2,1-2H3,(H2,42,45)/b5-4+/t21?,23-,24?,25+,26?,35+/m1/s1
• InChIKey: SKJWBGBSQDSIRP-BSZYAEHCSA-N
• XLogP: 4.10
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	711.81
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
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-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169128075) is 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cc(N)nc(C2Cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(N4CCN(C(=O)/C=C/C5CCN5)[C@@H](CC#N)C4)c3CC2C)c1C(F)(F)F.

What is the InChIKey of 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is SKJWBGBSQDSIRP-BSZYAEHCSA-N. The full InChI is InChI=1S/C36H45F4N9O2/c1-21-14-27-28(16-26(21)32-31(36(38,39)40)22(2)15-29(42)45-32)44-34(51-20-35-8-3-11-48(35)18-23(37)17-35)46-33(27)47-12-13-49(25(19-47)6-9-41)30(50)5-4-24-7-10-43-24/h4-5,15,21,23-26,43H,3,6-8,10-14,16-20H2,1-2H3,(H2,42,45)/b5-4+/t21?,23-,24?,25+,26?,35+/m1/s1.

What are the key properties of 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 711.81 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[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)-3-(azetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169128075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).