1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one

C43H36Cl2F2N12O4 — CID 123571974

About 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 123571974) has the molecular formula C43H36Cl2F2N12O4 and a molecular weight of 893.74 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one
• PubChem CID: 123571974
• Molecular Formula: C43H36Cl2F2N12O4
• Molecular Weight: 893.74 g/mol
• Exact Mass: 892.23
• IUPAC Name: 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one
• SMILES: Cc1[nH]ncc1Nc1nc(Cc2cc(Nc3nccc(-c4ccn(C(CO)c5ccc(F)c(Cl)c5)c(=O)c4)n3)n(C)n2)cc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1
• InChI: InChI=1S/C43H36Cl2F2N12O4/c1-23-36(20-49-55-23)53-43-50-28(18-35(52-43)25-9-12-59(41(63)16-25)38(22-61)27-4-6-33(47)31(45)14-27)17-29-19-39(57(2)56-29)54-42-48-10-7-34(51-42)24-8-11-58(40(62)15-24)37(21-60)26-3-5-32(46)30(44)13-26/h3-16,18-20,37-38,60-61H,17,21-22H2,1-2H3,(H,49,55)(H,48,51,54)(H,50,52,53)
• InChIKey: BVJQFSFWTMIHRS-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 206.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	893.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 123571974) is 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one.

What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one is Cc1[nH]ncc1Nc1nc(Cc2cc(Nc3nccc(-c4ccn(C(CO)c5ccc(F)c(Cl)c5)c(=O)c4)n3)n(C)n2)cc(-c2ccn(C(CO)c3ccc(F)c(Cl)c3)c(=O)c2)n1.

What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one?

The InChIKey is BVJQFSFWTMIHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H36Cl2F2N12O4/c1-23-36(20-49-55-23)53-43-50-28(18-35(52-43)25-9-12-59(41(63)16-25)38(22-61)27-4-6-33(47)31(45)14-27)17-29-19-39(57(2)56-29)54-42-48-10-7-34(51-42)24-8-11-58(40(62)15-24)37(21-60)26-3-5-32(46)30(44)13-26/h3-16,18-20,37-38,60-61H,17,21-22H2,1-2H3,(H,49,55)(H,48,51,54)(H,50,52,53).

What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one?

1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 893.74 g/mol, XLogP of 6.52, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-4-[2-[[3-[[6-[1-[1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-oxo-4-pyridinyl]-2-[(5-methyl-1H-pyrazol-4-yl)amino]pyrimidin-4-yl]methyl]-1-methylpyrazol-5-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 123571974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).