2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C33H38ClF2N7O2 — CID 170366689

About 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 170366689) has the molecular formula C33H38ClF2N7O2 and a molecular weight of 638.16 g/mol. Its IUPAC name is 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 170366689
• Molecular Formula: C33H38ClF2N7O2
• Molecular Weight: 638.16 g/mol
• Exact Mass: 637.27
• IUPAC Name: 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H38ClF2N7O2/c1-21(35)30(44)43-14-13-41(18-23(43)8-11-37)29-25-19-40(2)33(10-7-24-26(33)5-3-6-27(24)34)16-28(25)38-31(39-29)45-20-32-9-4-12-42(32)17-22(36)15-32/h3,5-6,22-23H,1,4,7-10,12-20H2,2H3/t22-,23+,32+,33+/m1/s1
• InChIKey: CYKWLHKUNOBKBQ-ZLIPCBHISA-N
• XLogP: 4.33
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.16
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 170366689) is 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CN(C)[C@@]2(CCc4c(Cl)cccc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is CYKWLHKUNOBKBQ-ZLIPCBHISA-N. The full InChI is InChI=1S/C33H38ClF2N7O2/c1-21(35)30(44)43-14-13-41(18-23(43)8-11-37)29-25-19-40(2)33(10-7-24-26(33)5-3-6-27(24)34)16-28(25)38-31(39-29)45-20-32-9-4-12-42(32)17-22(36)15-32/h3,5-6,22-23H,1,4,7-10,12-20H2,2H3/t22-,23+,32+,33+/m1/s1.

What are the key properties of 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 638.16 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(3S)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]-4'-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 170366689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).