(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane

C40H50Cl2N8O6S — CID 159279031

About (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane

(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane (PubChem CID 159279031) has the molecular formula C40H50Cl2N8O6S and a molecular weight of 841.86 g/mol. Its IUPAC name is (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane.

Molecular Properties

• Compound Name: (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane
• PubChem CID: 159279031
• Molecular Formula: C40H50Cl2N8O6S
• Molecular Weight: 841.86 g/mol
• Exact Mass: 840.30
• IUPAC Name: (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane
• SMILES: C.C[C@H](N)C(C)(C)O.C[C@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1)C(C)(C)O.Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(S(C)(=O)=O)nc21
• InChI: InChI=1S/C19H21ClN4O2.C15H12ClN3O3S.C5H13NO.CH4/c1-11(19(2,3)26)22-18-21-10-12-9-14(13-7-5-6-8-15(13)20)17(25)24(4)16(12)23-18;1-19-13-9(8-17-15(18-13)23(2,21)22)7-11(14(19)20)10-5-3-4-6-12(10)16;1-4(6)5(2,3)7;/h5-11,26H,1-4H3,(H,21,22,23);3-8H,1-2H3;4,7H,6H2,1-3H3;1H4/t11-;;4-;/m0.0./s1
• InChIKey: KYRGVOXBWPZSMR-QBZBZUEKSA-N
• XLogP: 6.01
• TPSA: 208.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane?

The IUPAC name of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane (CID 159279031) is (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane.

What is the SMILES notation for (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane?

The canonical SMILES for (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane is C.C[C@H](N)C(C)(C)O.C[C@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(C)c2n1)C(C)(C)O.Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(S(C)(=O)=O)nc21.

What is the InChIKey of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane?

The InChIKey is KYRGVOXBWPZSMR-QBZBZUEKSA-N. The full InChI is InChI=1S/C19H21ClN4O2.C15H12ClN3O3S.C5H13NO.CH4/c1-11(19(2,3)26)22-18-21-10-12-9-14(13-7-5-6-8-15(13)20)17(25)24(4)16(12)23-18;1-19-13-9(8-17-15(18-13)23(2,21)22)7-11(14(19)20)10-5-3-4-6-12(10)16;1-4(6)5(2,3)7;/h5-11,26H,1-4H3,(H,21,22,23);3-8H,1-2H3;4,7H,6H2,1-3H3;1H4/t11-;;4-;/m0.0./s1.

What are the key properties of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane?

(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane has a molecular weight of 841.86 g/mol, XLogP of 6.01, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]-8-methylpyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-methyl-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one;methane is sourced from PubChem (CID 159279031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).