2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

C52H40ClF4N11O3 — CID 154644437

IUPAC2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(c2nc(-c3cc4cccc(-c5ncc6c(N7C[C@@H]8[C@H]7CCN8C(=O)/C=C/CF)ncnc6c5F)c4c(Cl)c3F)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C52H40ClF4N11O3/c1-2-39(70)66-18-17-65(24-29(66)12-15-58)52-36-23-60-47(33-21-30(69)19-27-7-3-4-9-31(27)33)45(57)49(36)63-50(64-52)34-20-28-8-5-10-32(41(28)42(53)43(34)55)46-44(56)48-35(22-59-46)51(62-26-61-48)68-25-38-37(68)13-16-67(38)40(71)11-6-14-54/h2-11,19-23,26,29,37-39,69-70H,1,12-14,16-18,24-25H2/b11-6+/t29-,37+,38+,39?/m0/s1
InChIKeyPCBIXEZVEZECIO-FABKIKEVSA-N
MW978.41 g/mol
LogP8.67
Rot. Bonds10

About 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (PubChem CID 154644437) has the molecular formula C52H40ClF4N11O3 and a molecular weight of 978.41 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
PubChem CID154644437
Molecular FormulaC52H40ClF4N11O3
Molecular Weight978.41 g/mol
Exact Mass977.29
IUPAC Name2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
SMILESC=CC(O)N1CCN(c2nc(-c3cc4cccc(-c5ncc6c(N7C[C@@H]8[C@H]7CCN8C(=O)/C=C/CF)ncnc6c5F)c4c(Cl)c3F)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)C[C@@H]1CC#N
InChIInChI=1S/C52H40ClF4N11O3/c1-2-39(70)66-18-17-65(24-29(66)12-15-58)52-36-23-60-47(33-21-30(69)19-27-7-3-4-9-31(27)33)45(57)49(36)63-50(64-52)34-20-28-8-5-10-32(41(28)42(53)43(34)55)46-44(56)48-35(22-59-46)51(62-26-61-48)68-25-38-37(68)13-16-67(38)40(71)11-6-14-54/h2-11,19-23,26,29,37-39,69-70H,1,12-14,16-18,24-25H2/b11-6+/t29-,37+,38+,39?/m0/s1
InChIKeyPCBIXEZVEZECIO-FABKIKEVSA-N
XLogP8.67
TPSA171.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.41
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(cyanomethyl)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 155210973
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644380
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[(1,3-dimethylpiperidin-2-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
CID 154644305
2-[(2S)-4-[8-fluoro-7-(3-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-propanoylpiperazin-2-yl]acetonitrile
CID 155232760
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 154643911
2-[(2S)-4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-oxoethoxy)quinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156885507
1-[(1R,5R)-6-[7-(1-benzothiophen-7-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155232759
tert-butyl (2R)-4-[8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155630094
1-[(1R,5R)-6-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-propan-2-yloxypyrido[4,3-d]pyrimidin-4-yl]-2,6-diazabicyclo[3.2.0]heptan-2-yl]prop-2-en-1-one
CID 155229579
4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[1-(2-fluoroethyl)pyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155211336
1-[(3R)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
CID 154644019
(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-[[(3R)-1-methylpyrrolidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
CID 155210991

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile (CID 154644437) is 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is C=CC(O)N1CCN(c2nc(-c3cc4cccc(-c5ncc6c(N7C[C@@H]8[C@H]7CCN8C(=O)/C=C/CF)ncnc6c5F)c4c(Cl)c3F)nc3c(F)c(-c4cc(O)cc5ccccc45)ncc23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?
The InChIKey is PCBIXEZVEZECIO-FABKIKEVSA-N. The full InChI is InChI=1S/C52H40ClF4N11O3/c1-2-39(70)66-18-17-65(24-29(66)12-15-58)52-36-23-60-47(33-21-30(69)19-27-7-3-4-9-31(27)33)45(57)49(36)63-50(64-52)34-20-28-8-5-10-32(41(28)42(53)43(34)55)46-44(56)48-35(22-59-46)51(62-26-61-48)68-25-38-37(68)13-16-67(38)40(71)11-6-14-54/h2-11,19-23,26,29,37-39,69-70H,1,12-14,16-18,24-25H2/b11-6+/t29-,37+,38+,39?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile has a molecular weight of 978.41 g/mol, XLogP of 8.67, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[4-chloro-3-fluoro-5-[8-fluoro-4-[(1R,5R)-2-[(E)-4-fluorobut-2-enoyl]-2,6-diazabicyclo[3.2.0]heptan-6-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-yl]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 154644437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).