tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C49H54ClN11O5 — CID 123918875

About tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 123918875) has the molecular formula C49H54ClN11O5 and a molecular weight of 912.50 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 123918875
• Molecular Formula: C49H54ClN11O5
• Molecular Weight: 912.50 g/mol
• Exact Mass: 911.40
• IUPAC Name: tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25ClN6O2.C24H29N5O3/c1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-15-20(6-5-10-25-15)31-22-19-9-11-28(21(19)26-14-27-22)18-12-16-7-8-17(13-18)29(16)23(30)32-24(2,3)4/h2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);5-6,9-11,14,16-18H,7-8,12-13H2,1-4H3/t2*16-,17-/m00/s1
• InChIKey: OAMLOARWWBACTM-GMSHVMILSA-N
• XLogP: 10.59
• TPSA: 178.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.50
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 123918875) is tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC1(OC(=O)N2[C@H]3CC[C@H]2CC(n2ccc4c(Nc5ccc(C#N)cc5Cl)ncnc42)C3)CC1.Cc1ncccc1Oc1ncnc2c1ccn2C1C[C@@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OAMLOARWWBACTM-GMSHVMILSA-N. The full InChI is InChI=1S/C25H25ClN6O2.C24H29N5O3/c1-25(7-8-25)34-24(33)32-16-3-4-17(32)12-18(11-16)31-9-6-19-22(28-14-29-23(19)31)30-21-5-2-15(13-27)10-20(21)26;1-15-20(6-5-10-25-15)31-22-19-9-11-28(21(19)26-14-27-22)18-12-16-7-8-17(13-18)29(16)23(30)32-24(2,3)4/h2,5-6,9-10,14,16-18H,3-4,7-8,11-12H2,1H3,(H,28,29,30);5-6,9-11,14,16-18H,7-8,12-13H2,1-4H3/t2*16-,17-/m00/s1.

What are the key properties of tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 912.50 g/mol, XLogP of 10.59, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-3-[4-[(2-methyl-3-pyridinyl)oxy]pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate;(1-methylcyclopropyl) (1S,5S)-3-[4-(2-chloro-4-cyanoanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 123918875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).