2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C69H76Cl2F2N14O4 — CID 154927204

About 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 154927204) has the molecular formula C69H76Cl2F2N14O4 and a molecular weight of 1274.36 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 154927204
• Molecular Formula: C69H76Cl2F2N14O4
• Molecular Weight: 1274.36 g/mol
• Exact Mass: 1272.55
• IUPAC Name: 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: CC(C)N1CCC1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cc(C3CCC4(COc5nc6c(c(N7CCN(C(=O)/C=C/CF)[C@@H](CC#N)C7)n5)CCN(c5cccc7cccc(Cl)c57)C6)CCCN34)cc3cccc(Cl)c13)C2
• InChI: InChI=1S/C69H76Cl2F2N14O4/c1-45(2)84-32-20-51(84)43-90-67-76-57-42-81(31-22-53(57)65(78-67)82-33-35-85(49(39-82)18-27-74)61(88)15-6-25-72)60-38-48(37-47-11-4-13-55(71)64(47)60)58-17-24-69(23-8-29-87(58)69)44-91-68-77-56-41-80(59-14-5-10-46-9-3-12-54(70)63(46)59)30-21-52(56)66(79-68)83-34-36-86(50(40-83)19-28-75)62(89)16-7-26-73/h3-7,9-16,37-38,45,49-51,58H,8,17-26,29-36,39-44H2,1-2H3/b15-6+,16-7+/t49-,50-,51?,58?,69?/m0/s1
• InChIKey: RVDRKFFSKZYCAC-ZPRDZRCASA-N
• XLogP: 10.53
• TPSA: 177.66 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1274.36
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 154927204) is 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is CC(C)N1CCC1COc1nc2c(c(N3CCN(C(=O)/C=C/CF)[C@@H](CC#N)C3)n1)CCN(c1cc(C3CCC4(COc5nc6c(c(N7CCN(C(=O)/C=C/CF)[C@@H](CC#N)C7)n5)CCN(c5cccc7cccc(Cl)c57)C6)CCCN34)cc3cccc(Cl)c13)C2.

What is the InChIKey of 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is RVDRKFFSKZYCAC-ZPRDZRCASA-N. The full InChI is InChI=1S/C69H76Cl2F2N14O4/c1-45(2)84-32-20-51(84)43-90-67-76-57-42-81(31-22-53(57)65(78-67)82-33-35-85(49(39-82)18-27-74)61(88)15-6-25-72)60-38-48(37-47-11-4-13-55(71)64(47)60)58-17-24-69(23-8-29-87(58)69)44-91-68-77-56-41-80(59-14-5-10-46-9-3-12-54(70)63(46)59)30-21-52(56)66(79-68)83-34-36-86(50(40-83)19-28-75)62(89)16-7-26-73/h3-7,9-16,37-38,45,49-51,58H,8,17-26,29-36,39-44H2,1-2H3/b15-6+,16-7+/t49-,50-,51?,58?,69?/m0/s1.

What are the key properties of 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 1274.36 g/mol, XLogP of 10.53, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[2-[[3-[5-chloro-4-[4-[(3S)-3-(cyanomethyl)-4-[(E)-4-fluorobut-2-enoyl]piperazin-1-yl]-2-[(1-propan-2-ylazetidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]naphthalen-2-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154927204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).