[(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone

C22H33N7O — CID 124964141

About [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone

[(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone (PubChem CID 124964141) has the molecular formula C22H33N7O and a molecular weight of 411.55 g/mol. Its IUPAC name is [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
• PubChem CID: 124964141
• Molecular Formula: C22H33N7O
• Molecular Weight: 411.55 g/mol
• Exact Mass: 411.27
• IUPAC Name: [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone
• SMILES: Cc1nc(C[C@H]2CCCN(C(=O)C3(C)CCNCC3)C2)cc(Nc2cc(C)[nH]n2)n1
• InChI: InChI=1S/C22H33N7O/c1-15-11-20(28-27-15)26-19-13-18(24-16(2)25-19)12-17-5-4-10-29(14-17)21(30)22(3)6-8-23-9-7-22/h11,13,17,23H,4-10,12,14H2,1-3H3,(H2,24,25,26,27,28)/t17-/m1/s1
• InChIKey: HVJRMIHGQUNWAY-QGZVFWFLSA-N
• XLogP: 2.73
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.55
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?

The IUPAC name of [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone (CID 124964141) is [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone.

What is the SMILES notation for [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?

The canonical SMILES for [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone is Cc1nc(C[C@H]2CCCN(C(=O)C3(C)CCNCC3)C2)cc(Nc2cc(C)[nH]n2)n1.

What is the InChIKey of [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?

The InChIKey is HVJRMIHGQUNWAY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H33N7O/c1-15-11-20(28-27-15)26-19-13-18(24-16(2)25-19)12-17-5-4-10-29(14-17)21(30)22(3)6-8-23-9-7-22/h11,13,17,23H,4-10,12,14H2,1-3H3,(H2,24,25,26,27,28)/t17-/m1/s1.

What are the key properties of [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone?

[(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone has a molecular weight of 411.55 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[[2-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpiperidin-4-yl)methanone is sourced from PubChem (CID 124964141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).