3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile

C59H49Cl2F5N12O6 — CID 146254563

About 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile

3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile (PubChem CID 146254563) has the molecular formula C59H49Cl2F5N12O6 and a molecular weight of 1188.01 g/mol. Its IUPAC name is 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile
• PubChem CID: 146254563
• Molecular Formula: C59H49Cl2F5N12O6
• Molecular Weight: 1188.01 g/mol
• Exact Mass: 1186.32
• IUPAC Name: 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7cc(C#N)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3OC(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C59H49Cl2F5N12O6/c1-7-46(80)73-19-21-75(32(5)28-73)53-37-26-40(61)51(48-42(63)9-8-10-44(48)79)70-55(37)77(57(82)71-53)43-15-12-34(24-45(43)84-59(64,65)66)13-16-47(81)74-20-22-76(33(6)29-74)54-38-25-39(60)50(36-23-35(27-67)11-14-41(36)62)69-56(38)78(58(83)72-54)52-31(4)17-18-68-49(52)30(2)3/h7-18,23-26,30,32-33,79H,1,19-22,28-29H2,2-6H3/b16-13-/t32-,33-/m0/s1
• InChIKey: SADTYEZDGZHOHO-WDTFWHOPSA-N
• XLogP: 10.07
• TPSA: 208.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1188.01
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	1
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 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile?

The IUPAC name of 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile (CID 146254563) is 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7cc(C#N)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3OC(F)(F)F)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile?

The InChIKey is SADTYEZDGZHOHO-WDTFWHOPSA-N. The full InChI is InChI=1S/C59H49Cl2F5N12O6/c1-7-46(80)73-19-21-75(32(5)28-73)53-37-26-40(61)51(48-42(63)9-8-10-44(48)79)70-55(37)77(57(82)71-53)43-15-12-34(24-45(43)84-59(64,65)66)13-16-47(81)74-20-22-76(33(6)29-74)54-38-25-39(60)50(36-23-35(27-67)11-14-41(36)62)69-56(38)78(58(83)72-54)52-31(4)17-18-68-49(52)30(2)3/h7-18,23-26,30,32-33,79H,1,19-22,28-29H2,2-6H3/b16-13-/t32-,33-/m0/s1.

What are the key properties of 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile?

3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile has a molecular weight of 1188.01 g/mol, XLogP of 10.07, 11 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-chloro-4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3-(trifluoromethoxy)phenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-7-yl]-4-fluorobenzonitrile is sourced from PubChem (CID 146254563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).