tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

C43H56FN7O4 — CID 166708786

About tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate

tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (PubChem CID 166708786) has the molecular formula C43H56FN7O4 and a molecular weight of 753.96 g/mol. Its IUPAC name is tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• PubChem CID: 166708786
• Molecular Formula: C43H56FN7O4
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.44
• IUPAC Name: tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
• SMILES: Cc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)cc3)cc12
• InChI: InChI=1S/C43H56FN7O4/c1-27(2)19-31-24-51(25-37(31)52)40(53)48-35-21-32(44)20-33(28(35)3)38-34-22-36(47-39(34)46-26-45-38)30-9-7-29(8-10-30)23-49-15-11-43(12-16-49)13-17-50(18-14-43)41(54)55-42(4,5)6/h7-10,20-22,26-27,31,37,52H,11-19,23-25H2,1-6H3,(H,48,53)(H,45,46,47)
• InChIKey: FUQRCZZFWPIAPO-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 126.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The IUPAC name of tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate (CID 166708786) is tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate.

What is the SMILES notation for tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The canonical SMILES for tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is Cc1c(NC(=O)N2CC(O)C(CC(C)C)C2)cc(F)cc1-c1ncnc2[nH]c(-c3ccc(CN4CCC5(CC4)CCN(C(=O)OC(C)(C)C)CC5)cc3)cc12.

What is the InChIKey of tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

The InChIKey is FUQRCZZFWPIAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56FN7O4/c1-27(2)19-31-24-51(25-37(31)52)40(53)48-35-21-32(44)20-33(28(35)3)38-34-22-36(47-39(34)46-26-45-38)30-9-7-29(8-10-30)23-49-15-11-43(12-16-49)13-17-50(18-14-43)41(54)55-42(4,5)6/h7-10,20-22,26-27,31,37,52H,11-19,23-25H2,1-6H3,(H,48,53)(H,45,46,47).

What are the key properties of tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate?

tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate has a molecular weight of 753.96 g/mol, XLogP of 8.22, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 9-[[4-[4-[5-fluoro-3-[[3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]-2-methylphenyl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate is sourced from PubChem (CID 166708786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).