4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

C26H35ClN8O — CID 155490071

About 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (PubChem CID 155490071) has the molecular formula C26H35ClN8O and a molecular weight of 511.07 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• PubChem CID: 155490071
• Molecular Formula: C26H35ClN8O
• Molecular Weight: 511.07 g/mol
• Exact Mass: 510.26
• IUPAC Name: 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
• SMILES: Cc1c[nH]c2ncnc(N3CCC(N)(C(=O)N[C@@H](CCN4CCNCC4)c4ccc(Cl)cc4)CC3)c12
• InChI: InChI=1S/C26H35ClN8O/c1-18-16-30-23-22(18)24(32-17-31-23)35-12-7-26(28,8-13-35)25(36)33-21(19-2-4-20(27)5-3-19)6-11-34-14-9-29-10-15-34/h2-5,16-17,21,29H,6-15,28H2,1H3,(H,33,36)(H,30,31,32)/t21-/m0/s1
• InChIKey: WTQKGQCSPLFRCL-NRFANRHFSA-N
• XLogP: 2.37
• TPSA: 115.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.07
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide (CID 155490071) is 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide.

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

The canonical SMILES for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is Cc1c[nH]c2ncnc(N3CCC(N)(C(=O)N[C@@H](CCN4CCNCC4)c4ccc(Cl)cc4)CC3)c12.

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

The InChIKey is WTQKGQCSPLFRCL-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35ClN8O/c1-18-16-30-23-22(18)24(32-17-31-23)35-12-7-26(28,8-13-35)25(36)33-21(19-2-4-20(27)5-3-19)6-11-34-14-9-29-10-15-34/h2-5,16-17,21,29H,6-15,28H2,1H3,(H,33,36)(H,30,31,32)/t21-/m0/s1.

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

4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide has a molecular weight of 511.07 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[(1S)-1-(4-chlorophenyl)-3-piperazin-1-ylpropyl]-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 155490071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).