2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C70H73Cl2F5N14O5 — CID 146609772

About 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146609772) has the molecular formula C70H73Cl2F5N14O5 and a molecular weight of 1356.34 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146609772
• Molecular Formula: C70H73Cl2F5N14O5
• Molecular Weight: 1356.34 g/mol
• Exact Mass: 1354.52
• IUPAC Name: 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(c3cc(F)c(Cl)c5c(N6CCc7c(nc(OCC89CCCN8CCC9)nc7N7CCN(C(=O)/C(F)=C/COC)[C@@H](CC#N)C7)C6)cccc35)CC4F)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C70H73Cl2F5N14O5/c1-42(73)65(92)89-31-29-86(36-44(89)14-22-78)64-47-16-27-84(55-10-3-8-43-12-13-50(74)61(71)59(43)55)38-53(47)81-68(83-64)96-41-70-21-7-26-91(70)57(35-58(70)77)49-34-52(76)62(72)60-46(49)9-4-11-56(60)85-28-17-48-54(39-85)80-67(95-40-69-19-5-24-88(69)25-6-20-69)82-63(48)87-30-32-90(45(37-87)15-23-79)66(93)51(75)18-33-94-2/h3-4,8-13,18,34,44-45,57-58H,1,5-7,14-17,19-21,24-33,35-41H2,2H3/b51-18-/t44-,45-,57?,58?,70?/m0/s1
• InChIKey: DESAALPOSCYTIG-WJOPEIQWSA-N
• XLogP: 10.83
• TPSA: 186.89 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.34
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146609772) is 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3C(c3cc(F)c(Cl)c5c(N6CCc7c(nc(OCC89CCCN8CCC9)nc7N7CCN(C(=O)/C(F)=C/COC)[C@@H](CC#N)C7)C6)cccc35)CC4F)nc3c2CCN(c2cccc4ccc(F)c(Cl)c24)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is DESAALPOSCYTIG-WJOPEIQWSA-N. The full InChI is InChI=1S/C70H73Cl2F5N14O5/c1-42(73)65(92)89-31-29-86(36-44(89)14-22-78)64-47-16-27-84(55-10-3-8-43-12-13-50(74)61(71)59(43)55)38-53(47)81-68(83-64)96-41-70-21-7-26-91(70)57(35-58(70)77)49-34-52(76)62(72)60-46(49)9-4-11-56(60)85-28-17-48-54(39-85)80-67(95-40-69-19-5-24-88(69)25-6-20-69)82-63(48)87-30-32-90(45(37-87)15-23-79)66(93)51(75)18-33-94-2/h3-4,8-13,18,34,44-45,57-58H,1,5-7,14-17,19-21,24-33,35-41H2,2H3/b51-18-/t44-,45-,57?,58?,70?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 1356.34 g/mol, XLogP of 10.83, 17 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[3-[4-chloro-5-[4-[(3S)-3-(cyanomethyl)-4-[(Z)-2-fluoro-4-methoxybut-2-enoyl]piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-fluoronaphthalen-1-yl]-1-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloro-7-fluoronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).