benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

C25H29ClN8O2 — CID 142755080

About benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate

benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (PubChem CID 142755080) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• PubChem CID: 142755080
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate
• SMILES: CCn1cc(Nc2nc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c3c(Cl)c[nH]c3n2)cn1
• InChI: InChI=1S/C25H29ClN8O2/c1-3-33-13-19(11-28-33)30-24-31-22-21(20(26)12-27-22)23(32-24)29-18-10-9-16(2)34(14-18)25(35)36-15-17-7-5-4-6-8-17/h4-8,11-13,16,18H,3,9-10,14-15H2,1-2H3,(H3,27,29,30,31,32)/t16-,18+/m0/s1
• InChIKey: AIWMVSNHZSJLSG-FUHWJXTLSA-N
• XLogP: 5.17
• TPSA: 112.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The IUPAC name of benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate (CID 142755080) is benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The canonical SMILES for benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is CCn1cc(Nc2nc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c3c(Cl)c[nH]c3n2)cn1.

What is the InChIKey of benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

The InChIKey is AIWMVSNHZSJLSG-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-3-33-13-19(11-28-33)30-24-31-22-21(20(26)12-27-22)23(32-24)29-18-10-9-16(2)34(14-18)25(35)36-15-17-7-5-4-6-8-17/h4-8,11-13,16,18H,3,9-10,14-15H2,1-2H3,(H3,27,29,30,31,32)/t16-,18+/m0/s1.

What are the key properties of benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate?

benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate has a molecular weight of 509.01 g/mol, XLogP of 5.17, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[[5-chloro-2-[(1-ethylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 142755080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).