tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide

C23H28FN5O4S — CID 160609390

About tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide

tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide (PubChem CID 160609390) has the molecular formula C23H28FN5O4S and a molecular weight of 489.57 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide.

Molecular Properties

• Compound Name: tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide
• PubChem CID: 160609390
• Molecular Formula: C23H28FN5O4S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.18
• IUPAC Name: tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide
• SMILES: Cc1ccc(Nc2ncnc3c(C4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)c(F)c1.O=S=O
• InChI: InChI=1S/C23H28FN5O2.O2S/c1-14-5-6-18(17(24)11-14)28-21-20-19(26-13-27-21)16(12-25-20)15-7-9-29(10-8-15)22(30)31-23(2,3)4;1-3-2/h5-6,11-13,15,25H,7-10H2,1-4H3,(H,26,27,28)
• InChIKey: RFHRTNADEPSWFV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide?

The IUPAC name of tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide (CID 160609390) is tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide.

What is the SMILES notation for tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide?

The canonical SMILES for tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide is Cc1ccc(Nc2ncnc3c(C4CCN(C(=O)OC(C)(C)C)CC4)c[nH]c23)c(F)c1.O=S=O.

What is the InChIKey of tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide?

The InChIKey is RFHRTNADEPSWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2.O2S/c1-14-5-6-18(17(24)11-14)28-21-20-19(26-13-27-21)16(12-25-20)15-7-9-29(10-8-15)22(30)31-23(2,3)4;1-3-2/h5-6,11-13,15,25H,7-10H2,1-4H3,(H,26,27,28);.

What are the key properties of tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide?

tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide has a molecular weight of 489.57 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-(2-fluoro-4-methylanilino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]piperidine-1-carboxylate;sulfur dioxide is sourced from PubChem (CID 160609390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).