2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C37H47F4N9O2 — CID 176732791

About 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176732791) has the molecular formula C37H47F4N9O2 and a molecular weight of 725.84 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176732791
• Molecular Formula: C37H47F4N9O2
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.38
• IUPAC Name: 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-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/C5CCN5C)[C@@H](CC#N)C4)c3CC2C)c1C(F)(F)F
• InChI: InChI=1S/C37H47F4N9O2/c1-22-15-28-29(17-27(22)33-32(37(39,40)41)23(2)16-30(43)45-33)44-35(52-21-36-9-4-11-49(36)19-24(38)18-36)46-34(28)48-13-14-50(26(20-48)7-10-42)31(51)6-5-25-8-12-47(25)3/h5-6,16,22,24-27H,4,7-9,11-15,17-21H2,1-3H3,(H2,43,45)/b6-5+/t22?,24-,25?,26+,27-,36+/m1/s1
• InChIKey: BSZHGBILLQZACG-CBRLBWDLSA-N
• XLogP: 4.45
• TPSA: 127.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	4.45
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-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 176732791) is 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-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/C5CCN5C)[C@@H](CC#N)C4)c3CC2C)c1C(F)(F)F.

What is the InChIKey of 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is BSZHGBILLQZACG-CBRLBWDLSA-N. The full InChI is InChI=1S/C37H47F4N9O2/c1-22-15-28-29(17-27(22)33-32(37(39,40)41)23(2)16-30(43)45-33)44-35(52-21-36-9-4-11-49(36)19-24(38)18-36)46-34(28)48-13-14-50(26(20-48)7-10-42)31(51)6-5-25-8-12-47(25)3/h5-6,16,22,24-27H,4,7-9,11-15,17-21H2,1-3H3,(H2,43,45)/b6-5+/t22?,24-,25?,26+,27-,36+/m1/s1.

What are the key properties of 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 725.84 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-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-(1-methylazetidin-2-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176732791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).