tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C28H35FN6O2 — CID 58709954

About tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 58709954) has the molecular formula C28H35FN6O2 and a molecular weight of 506.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 58709954
• Molecular Formula: C28H35FN6O2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.28
• IUPAC Name: tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CN1CCC(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)ccc2F)CC1
• InChI: InChI=1S/C28H35FN6O2/c1-28(2,3)37-27(36)35-13-9-19(10-14-35)24-16-22-25(30-17-31-26(22)33-24)32-20-5-6-23(29)21(15-20)18-7-11-34(4)12-8-18/h5-6,9,15-18H,7-8,10-14H2,1-4H3,(H2,30,31,32,33)
• InChIKey: CYKYYHQONOXYPW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 86.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 58709954) is tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CN1CCC(c2cc(Nc3ncnc4[nH]c(C5=CCN(C(=O)OC(C)(C)C)CC5)cc34)ccc2F)CC1.

What is the InChIKey of tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is CYKYYHQONOXYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O2/c1-28(2,3)37-27(36)35-13-9-19(10-14-35)24-16-22-25(30-17-31-26(22)33-24)32-20-5-6-23(29)21(15-20)18-7-11-34(4)12-8-18/h5-6,9,15-18H,7-8,10-14H2,1-4H3,(H2,30,31,32,33).

What are the key properties of tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 506.63 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[4-fluoro-3-(1-methylpiperidin-4-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 58709954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).