[(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

C26H37N7O3S — CID 163200352

About [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone

[(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (PubChem CID 163200352) has the molecular formula C26H37N7O3S and a molecular weight of 527.70 g/mol. Its IUPAC name is [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
• PubChem CID: 163200352
• Molecular Formula: C26H37N7O3S
• Molecular Weight: 527.70 g/mol
• Exact Mass: 527.27
• IUPAC Name: [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
• SMILES: C[C@@H]1Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1
• InChI: InChI=1S/C26H37N7O3S/c1-19-15-21-16-27-25(28-22-9-11-31(12-10-22)37(3,35)36)29-23(21)17-33(19)26(34)32-14-13-30(2)18-24(32)20-7-5-4-6-8-20/h4-8,16,19,22,24H,9-15,17-18H2,1-3H3,(H,27,28,29)/t19-,24-/m1/s1
• InChIKey: SNWVMKZGGAITBS-NTKDMRAZSA-N
• XLogP: 2.17
• TPSA: 101.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.70
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?

The IUPAC name of [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone (CID 163200352) is [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone.

What is the SMILES notation for [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?

The canonical SMILES for [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is C[C@@H]1Cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2CN1C(=O)N1CCN(C)C[C@@H]1c1ccccc1.

What is the InChIKey of [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?

The InChIKey is SNWVMKZGGAITBS-NTKDMRAZSA-N. The full InChI is InChI=1S/C26H37N7O3S/c1-19-15-21-16-27-25(28-22-9-11-31(12-10-22)37(3,35)36)29-23(21)17-33(19)26(34)32-14-13-30(2)18-24(32)20-7-5-4-6-8-20/h4-8,16,19,22,24H,9-15,17-18H2,1-3H3,(H,27,28,29)/t19-,24-/m1/s1.

What are the key properties of [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone?

[(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone has a molecular weight of 527.70 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 163200352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).