1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C40H46Cl2N12O4 — CID 158227204

About 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 158227204) has the molecular formula C40H46Cl2N12O4 and a molecular weight of 829.79 g/mol. Its IUPAC name is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 158227204
• Molecular Formula: C40H46Cl2N12O4
• Molecular Weight: 829.79 g/mol
• Exact Mass: 828.31
• IUPAC Name: 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.COCC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1
• InChI: InChI=1S/2C20H23ClN6O2/c1-29-12-18(28)27-6-2-3-13(11-27)8-23-17-4-5-22-20(26-17)16-10-25-19-15(16)7-14(21)9-24-19;1-2-29-20(28)27-7-3-4-13(12-27)9-23-17-5-6-22-19(26-17)16-11-25-18-15(16)8-14(21)10-24-18/h4-5,7,9-10,13H,2-3,6,8,11-12H2,1H3,(H,24,25)(H,22,23,26);5-6,8,10-11,13H,2-4,7,9,12H2,1H3,(H,24,25)(H,22,23,26)
• InChIKey: GDXZQBOELRUILM-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 192.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.79
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 158227204) is 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CCOC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.COCC(=O)N1CCCC(CNc2ccnc(-c3c[nH]c4ncc(Cl)cc34)n2)C1.

What is the InChIKey of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is GDXZQBOELRUILM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H23ClN6O2/c1-29-12-18(28)27-6-2-3-13(11-27)8-23-17-4-5-22-20(26-17)16-10-25-19-15(16)7-14(21)9-24-19;1-2-29-20(28)27-7-3-4-13(12-27)9-23-17-5-6-22-19(26-17)16-11-25-18-15(16)8-14(21)10-24-18/h4-5,7,9-10,13H,2-3,6,8,11-12H2,1H3,(H,24,25)(H,22,23,26);5-6,8,10-11,13H,2-4,7,9,12H2,1H3,(H,24,25)(H,22,23,26).

What are the key properties of 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 829.79 g/mol, XLogP of 6.92, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]-2-methoxyethanone;ethyl 3-[[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 158227204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).