(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

C49H48Cl2F2N8O6S — CID 169428594

About (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one

(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 169428594) has the molecular formula C49H48Cl2F2N8O6S and a molecular weight of 985.94 g/mol. Its IUPAC name is (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 169428594
• Molecular Formula: C49H48Cl2F2N8O6S
• Molecular Weight: 985.94 g/mol
• Exact Mass: 984.28
• IUPAC Name: (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CS(=O)(=O)c1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1.C[C@H](N)C(C)(C)O.C[C@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O
• InChI: InChI=1S/C24H22ClFN4O2.C20H13ClFN3O3S.C5H13NO/c1-14(24(2,3)32)28-23-27-13-15-12-19(18-6-4-5-7-20(18)25)22(31)30(21(15)29-23)17-10-8-16(26)9-11-17;1-29(27,28)20-23-11-12-10-16(15-4-2-3-5-17(15)21)19(26)25(18(12)24-20)14-8-6-13(22)7-9-14;1-4(6)5(2,3)7/h4-14,32H,1-3H3,(H,27,28,29);2-11H,1H3;4,7H,6H2,1-3H3/t14-;;4-/m0.0/s1
• InChIKey: PUAOBMIZYHSTNX-KZUQTAPCSA-N
• XLogP: 8.56
• TPSA: 208.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.94
LogP ≤ 5	8.56
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)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one (CID 169428594) is (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1.C[C@H](N)C(C)(C)O.C[C@H](Nc1ncc2cc(-c3ccccc3Cl)c(=O)n(-c3ccc(F)cc3)c2n1)C(C)(C)O.

What is the InChIKey of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is PUAOBMIZYHSTNX-KZUQTAPCSA-N. The full InChI is InChI=1S/C24H22ClFN4O2.C20H13ClFN3O3S.C5H13NO/c1-14(24(2,3)32)28-23-27-13-15-12-19(18-6-4-5-7-20(18)25)22(31)30(21(15)29-23)17-10-8-16(26)9-11-17;1-29(27,28)20-23-11-12-10-16(15-4-2-3-5-17(15)21)19(26)25(18(12)24-20)14-8-6-13(22)7-9-14;1-4(6)5(2,3)7/h4-14,32H,1-3H3,(H,27,28,29);2-11H,1H3;4,7H,6H2,1-3H3/t14-;;4-/m0.0/s1.

What are the key properties of (3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one?

(3S)-3-amino-2-methylbutan-2-ol;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 985.94 g/mol, XLogP of 8.56, 9 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)-8-(4-fluorophenyl)-2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrido[2,3-d]pyrimidin-7-one;6-(2-chlorophenyl)-8-(4-fluorophenyl)-2-methylsulfonylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 169428594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).