2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone

C26H31Cl2N7O2 — CID 67517687

About 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone

2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone (PubChem CID 67517687) has the molecular formula C26H31Cl2N7O2 and a molecular weight of 544.49 g/mol. Its IUPAC name is 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 67517687
• Molecular Formula: C26H31Cl2N7O2
• Molecular Weight: 544.49 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone
• SMILES: CN1CCN(C(=O)c2cnc3[nH]ccc3c2N[C@H]2CCCN(C(=O)CNc3cc(Cl)cc(Cl)c3)C2)CC1
• InChI: InChI=1S/C26H31Cl2N7O2/c1-33-7-9-34(10-8-33)26(37)22-14-31-25-21(4-5-29-25)24(22)32-19-3-2-6-35(16-19)23(36)15-30-20-12-17(27)11-18(28)13-20/h4-5,11-14,19,30H,2-3,6-10,15-16H2,1H3,(H2,29,31,32)/t19-/m0/s1
• InChIKey: BYHWNDJHDSXASI-IBGZPJMESA-N
• XLogP: 3.77
• TPSA: 96.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.49
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone (CID 67517687) is 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone is CN1CCN(C(=O)c2cnc3[nH]ccc3c2N[C@H]2CCCN(C(=O)CNc3cc(Cl)cc(Cl)c3)C2)CC1.

What is the InChIKey of 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is BYHWNDJHDSXASI-IBGZPJMESA-N. The full InChI is InChI=1S/C26H31Cl2N7O2/c1-33-7-9-34(10-8-33)26(37)22-14-31-25-21(4-5-29-25)24(22)32-19-3-2-6-35(16-19)23(36)15-30-20-12-17(27)11-18(28)13-20/h4-5,11-14,19,30H,2-3,6-10,15-16H2,1H3,(H2,29,31,32)/t19-/m0/s1.

What are the key properties of 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone?

2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 544.49 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-dichloroanilino)-1-[(3S)-3-[[5-(4-methylpiperazine-1-carbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 67517687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).