tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate

C39H48ClN7O4 — CID 123740995

About tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate (PubChem CID 123740995) has the molecular formula C39H48ClN7O4 and a molecular weight of 714.31 g/mol. Its IUPAC name is tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate
• PubChem CID: 123740995
• Molecular Formula: C39H48ClN7O4
• Molecular Weight: 714.31 g/mol
• Exact Mass: 713.35
• IUPAC Name: tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate
• SMILES: CC(OC(c1ccccc1)(c1ccccc1)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)CC1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12
• InChI: InChI=1S/C39H48ClN7O4/c1-25(50-39(37(2,3)4,27-15-11-9-12-16-27)28-17-13-10-14-18-28)30-23-47(36(48)51-38(5,6)7)21-26(30)24-49-34-32-31(40)20-41-33(32)44-35(45-34)43-29-19-42-46(8)22-29/h9-20,22,25-26,30H,21,23-24H2,1-8H3,(H2,41,43,44,45)
• InChIKey: AORMCCXPNOVITL-UHFFFAOYSA-N
• XLogP: 8.35
• TPSA: 119.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.31
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate (CID 123740995) is tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate is CC(OC(c1ccccc1)(c1ccccc1)C(C)(C)C)C1CN(C(=O)OC(C)(C)C)CC1COc1nc(Nc2cnn(C)c2)nc2[nH]cc(Cl)c12.

What is the InChIKey of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate?

The InChIKey is AORMCCXPNOVITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48ClN7O4/c1-25(50-39(37(2,3)4,27-15-11-9-12-16-27)28-17-13-10-14-18-28)30-23-47(36(48)51-38(5,6)7)21-26(30)24-49-34-32-31(40)20-41-33(32)44-35(45-34)43-29-19-42-46(8)22-29/h9-20,22,25-26,30H,21,23-24H2,1-8H3,(H2,41,43,44,45).

What are the key properties of tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate has a molecular weight of 714.31 g/mol, XLogP of 8.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-[1-(2,2-dimethyl-1,1-diphenylpropoxy)ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 123740995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).