4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C45H56ClN11O2 — CID 176578124

About 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 176578124) has the molecular formula C45H56ClN11O2 and a molecular weight of 818.47 g/mol. Its IUPAC name is 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 176578124
• Molecular Formula: C45H56ClN11O2
• Molecular Weight: 818.47 g/mol
• Exact Mass: 817.43
• IUPAC Name: 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CCC(NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)CC3)c(N)c2)c1
• InChI: InChI=1S/C45H56ClN11O2/c1-2-31-4-3-5-34(26-31)35-27-38(47)40(50-28-35)43(58)57-18-11-32(12-19-57)29-55-24-22-54(23-25-55)17-13-39(33-6-8-36(46)9-7-33)53-44(59)45(48)14-20-56(21-15-45)42-37-10-16-49-41(37)51-30-52-42/h3-10,16,26-28,30,32,39H,2,11-15,17-25,29,47-48H2,1H3,(H,53,59)(H,49,51,52)
• InChIKey: NSIAYTSZVZBCTO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 165.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.47
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The IUPAC name of 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 176578124) is 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

What is the SMILES notation for 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The canonical SMILES for 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is CCc1cccc(-c2cnc(C(=O)N3CCC(CN4CCN(CCC(NC(=O)C5(N)CCN(c6ncnc7[nH]ccc67)CC5)c5ccc(Cl)cc5)CC4)CC3)c(N)c2)c1.

What is the InChIKey of 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

The InChIKey is NSIAYTSZVZBCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H56ClN11O2/c1-2-31-4-3-5-34(26-31)35-27-38(47)40(50-28-35)43(58)57-18-11-32(12-19-57)29-55-24-22-54(23-25-55)17-13-39(33-6-8-36(46)9-7-33)53-44(59)45(48)14-20-56(21-15-45)42-37-10-16-49-41(37)51-30-52-42/h3-10,16,26-28,30,32,39H,2,11-15,17-25,29,47-48H2,1H3,(H,53,59)(H,49,51,52).

What are the key properties of 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide?

4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 818.47 g/mol, XLogP of 5.53, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[3-[4-[[1-[3-amino-5-(3-ethylphenyl)pyridine-2-carbonyl]piperidin-4-yl]methyl]piperazin-1-yl]-1-(4-chlorophenyl)propyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 176578124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).