2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

C51H55BClF6N17O8S2 — CID 158360048

About 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one

2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (PubChem CID 158360048) has the molecular formula C51H55BClF6N17O8S2 and a molecular weight of 1258.50 g/mol. Its IUPAC name is 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

Molecular Properties

• Compound Name: 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• PubChem CID: 158360048
• Molecular Formula: C51H55BClF6N17O8S2
• Molecular Weight: 1258.50 g/mol
• Exact Mass: 1257.35
• IUPAC Name: 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
• SMILES: CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1.CCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(Cl)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1.Cc1ncnc(C2CC2)c1B(O)O
• InChI: InChI=1S/C26H27F3N8O3S.C17H17ClF3N7O3S.C8H11BN2O2/c1-5-41(39,40)18-9-8-17(30-11-18)10-31-23-25(38)37(15(4)26(27,28)29)24-20(35-23)14(3)34-22(36-24)19-13(2)32-12-33-21(19)16-6-7-16;1-4-32(30,31)10-5-22-11(23-6-10)7-24-13-15(29)28(9(3)17(19,20)21)14-12(26-13)8(2)25-16(18)27-14;1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,31,35);5-6,9H,4,7H2,1-3H3,(H,24,26);4,6,12-13H,2-3H2,1H3/t15-;9-;/m00./s1
• InChIKey: GTIYHNPZQJIZDL-NLNGKRTRSA-N
• XLogP: 5.87
• TPSA: 344.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1258.50
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The IUPAC name of 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one (CID 158360048) is 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one.

What is the SMILES notation for 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The canonical SMILES for 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3c(C)nc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1.CCS(=O)(=O)c1cnc(CNc2nc3c(C)nc(Cl)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1.Cc1ncnc(C2CC2)c1B(O)O.

What is the InChIKey of 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

The InChIKey is GTIYHNPZQJIZDL-NLNGKRTRSA-N. The full InChI is InChI=1S/C26H27F3N8O3S.C17H17ClF3N7O3S.C8H11BN2O2/c1-5-41(39,40)18-9-8-17(30-11-18)10-31-23-25(38)37(15(4)26(27,28)29)24-20(35-23)14(3)34-22(36-24)19-13(2)32-12-33-21(19)16-6-7-16;1-4-32(30,31)10-5-22-11(23-6-10)7-24-13-15(29)28(9(3)17(19,20)21)14-12(26-13)8(2)25-16(18)27-14;1-5-7(9(12)13)8(6-2-3-6)11-4-10-5/h8-9,11-12,15-16H,5-7,10H2,1-4H3,(H,31,35);5-6,9H,4,7H2,1-3H3,(H,24,26);4,6,12-13H,2-3H2,1H3/t15-;9-;/m00./s1.

What are the key properties of 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one?

2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one has a molecular weight of 1258.50 g/mol, XLogP of 5.87, 16 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;(4-cyclopropyl-6-methylpyrimidin-5-yl)boronic acid;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one is sourced from PubChem (CID 158360048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).