tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C43H46N10O4 — CID 159106270

About tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 159106270) has the molecular formula C43H46N10O4 and a molecular weight of 766.91 g/mol. Its IUPAC name is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 159106270
• Molecular Formula: C43H46N10O4
• Molecular Weight: 766.91 g/mol
• Exact Mass: 766.37
• IUPAC Name: tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C(#Cc1cc2c(NC3CCNC3)ncnc2[nH]1)COc1ccccc1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1
• InChI: InChI=1S/C24H27N5O3.C19H19N5O/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;1-2-6-16(7-3-1)25-10-4-5-14-11-17-18(23-14)21-13-22-19(17)24-15-8-9-20-12-15/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);1-3,6-7,11,13,15,20H,8-10,12H2,(H2,21,22,23,24)
• InChIKey: KDXSBFVRUDLRQP-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 167.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.91
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 159106270) is tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is C(#Cc1cc2c(NC3CCNC3)ncnc2[nH]1)COc1ccccc1.CC(C)(C)OC(=O)N1CCC(Nc2ncnc3[nH]c(C#CCOc4ccccc4)cc23)C1.

What is the InChIKey of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is KDXSBFVRUDLRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3.C19H19N5O/c1-24(2,3)32-23(30)29-12-11-18(15-29)28-22-20-14-17(27-21(20)25-16-26-22)8-7-13-31-19-9-5-4-6-10-19;1-2-6-16(7-3-1)25-10-4-5-14-11-17-18(23-14)21-13-22-19(17)24-15-8-9-20-12-15/h4-6,9-10,14,16,18H,11-13,15H2,1-3H3,(H2,25,26,27,28);1-3,6-7,11,13,15,20H,8-10,12H2,(H2,21,22,23,24).

What are the key properties of tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?

tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 766.91 g/mol, XLogP of 5.97, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[6-(3-phenoxyprop-1-ynyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate;6-(3-phenoxyprop-1-ynyl)-N-pyrrolidin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 159106270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).