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

C26H33ClN8O — CID 124999715

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

(3-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (PubChem CID 124999715) has the molecular formula C26H33ClN8O and a molecular weight of 509.06 g/mol. Its IUPAC name is (3-chlorophenyl)-[(3S)-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: (3-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone
• PubChem CID: 124999715
• Molecular Formula: C26H33ClN8O
• Molecular Weight: 509.06 g/mol
• Exact Mass: 508.25
• IUPAC Name: (3-chlorophenyl)-[(3S)-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)c4cccc(Cl)c4)C3)n2)n[nH]1
• InChI: InChI=1S/C26H33ClN8O/c1-18-13-24(32-31-18)29-23-16-25(34-11-9-33(2)10-12-34)30-22(28-23)14-19-5-4-8-35(17-19)26(36)20-6-3-7-21(27)15-20/h3,6-7,13,15-16,19H,4-5,8-12,14,17H2,1-2H3,(H2,28,29,30,31,32)/t19-/m0/s1
• InChIKey: RQPOWPHVOJXJAF-IBGZPJMESA-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 (3-chlorophenyl)-[(3S)-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 (3-chlorophenyl)-[(3S)-3-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]methyl]piperidin-1-yl]methanone (CID 124999715) is (3-chlorophenyl)-[(3S)-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 (3-chlorophenyl)-[(3S)-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 (3-chlorophenyl)-[(3S)-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)c4cccc(Cl)c4)C3)n2)n[nH]1.

What is the InChIKey of (3-chlorophenyl)-[(3S)-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 RQPOWPHVOJXJAF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H33ClN8O/c1-18-13-24(32-31-18)29-23-16-25(34-11-9-33(2)10-12-34)30-22(28-23)14-19-5-4-8-35(17-19)26(36)20-6-3-7-21(27)15-20/h3,6-7,13,15-16,19H,4-5,8-12,14,17H2,1-2H3,(H2,28,29,30,31,32)/t19-/m0/s1.

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

(3-chlorophenyl)-[(3S)-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 (3-chlorophenyl)-[(3S)-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 124999715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).