tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

C27H32N6O2 — CID 177125457

About tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 177125457) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 177125457
• Molecular Formula: C27H32N6O2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.26
• IUPAC Name: tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
• SMILES: [C-]#[N+]c1cccc(-n2cc(C3(C)CC3)c3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1
• InChI: InChI=1S/C27H32N6O2/c1-18-15-31(25(34)35-26(2,3)4)12-13-32(18)23-22-21(27(5)10-11-27)16-33(24(22)30-17-29-23)20-9-7-8-19(14-20)28-6/h7-9,14,16-18H,10-13,15H2,1-5H3/t18-/m0/s1
• InChIKey: PQJXVUXOCBCQRI-SFHVURJKSA-N
• XLogP: 5.47
• TPSA: 67.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 177125457) is tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is [C-]#[N+]c1cccc(-n2cc(C3(C)CC3)c3c(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)ncnc32)c1.

What is the InChIKey of tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

The InChIKey is PQJXVUXOCBCQRI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-18-15-31(25(34)35-26(2,3)4)12-13-32(18)23-22-21(27(5)10-11-27)16-33(24(22)30-17-29-23)20-9-7-8-19(14-20)28-6/h7-9,14,16-18H,10-13,15H2,1-5H3/t18-/m0/s1.

What are the key properties of tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?

tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[7-(3-isocyanophenyl)-5-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 177125457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).