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

C26H33ClN8O — CID 124986496

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

(2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 124986496) has the molecular formula C26H33ClN8O and a molecular weight of 509.06 g/mol. Its IUPAC name is (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 124986496
• Molecular Formula: C26H33ClN8O
• Molecular Weight: 509.06 g/mol
• Exact Mass: 508.25
• IUPAC Name: (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
• SMILES: Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)n[nH]1
• InChI: InChI=1S/C26H33ClN8O/c1-18-14-24(32-31-18)29-23-16-25(34-12-10-33(2)11-13-34)30-22(28-23)15-19-6-5-9-35(17-19)26(36)20-7-3-4-8-21(20)27/h3-4,7-8,14,16,19H,5-6,9-13,15,17H2,1-2H3,(H2,28,29,30,31,32)/t19-/m1/s1
• InChIKey: NYZSHSIYZAVGMO-LJQANCHMSA-N
• XLogP: 3.75
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.06
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (CID 124986496) is (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C[C@H]3CCCN(C(=O)c4ccccc4Cl)C3)n2)n[nH]1.

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

The InChIKey is NYZSHSIYZAVGMO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33ClN8O/c1-18-14-24(32-31-18)29-23-16-25(34-12-10-33(2)11-13-34)30-22(28-23)15-19-6-5-9-35(17-19)26(36)20-7-3-4-8-21(20)27/h3-4,7-8,14,16,19H,5-6,9-13,15,17H2,1-2H3,(H2,28,29,30,31,32)/t19-/m1/s1.

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

(2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone has a molecular weight of 509.06 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[(3R)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 124986496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).