tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

C34H43N9O3 — CID 71242127

About tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (PubChem CID 71242127) has the molecular formula C34H43N9O3 and a molecular weight of 625.78 g/mol. Its IUPAC name is tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• PubChem CID: 71242127
• Molecular Formula: C34H43N9O3
• Molecular Weight: 625.78 g/mol
• Exact Mass: 625.35
• IUPAC Name: tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
• SMILES: CC(=O)N1CCN(c2ccc(Nc3nc(NCC4CCN(C(=O)OC(C)(C)C)CC4)c4c(-c5ccncc5)c[nH]c4n3)cc2)CC1
• InChI: InChI=1S/C34H43N9O3/c1-23(44)41-17-19-42(20-18-41)27-7-5-26(6-8-27)38-32-39-30(29-28(22-37-31(29)40-32)25-9-13-35-14-10-25)36-21-24-11-15-43(16-12-24)33(45)46-34(2,3)4/h5-10,13-14,22,24H,11-12,15-21H2,1-4H3,(H3,36,37,38,39,40)
• InChIKey: DPFREUCYHYIKLR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 131.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.78
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate (CID 71242127) is tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is CC(=O)N1CCN(c2ccc(Nc3nc(NCC4CCN(C(=O)OC(C)(C)C)CC4)c4c(-c5ccncc5)c[nH]c4n3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

The InChIKey is DPFREUCYHYIKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N9O3/c1-23(44)41-17-19-42(20-18-41)27-7-5-26(6-8-27)38-32-39-30(29-28(22-37-31(29)40-32)25-9-13-35-14-10-25)36-21-24-11-15-43(16-12-24)33(45)46-34(2,3)4/h5-10,13-14,22,24H,11-12,15-21H2,1-4H3,(H3,36,37,38,39,40).

What are the key properties of tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 625.78 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[[2-[4-(4-acetylpiperazin-1-yl)anilino]-5-pyridin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71242127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).