tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate

C27H40N6O4 — CID 167460633

About tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate

tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate (PubChem CID 167460633) has the molecular formula C27H40N6O4 and a molecular weight of 512.66 g/mol. Its IUPAC name is tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate
• PubChem CID: 167460633
• Molecular Formula: C27H40N6O4
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.31
• IUPAC Name: tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate
• SMILES: CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCC23CCN(C(=O)OC(C)(C)C)C3)[C@H]2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C27H40N6O4/c1-25(2,3)37-24(34)31-11-8-27(15-31)9-12-32(27)14-17-13-19(21-20(17)35-26(4,5)36-21)33-10-7-18-22(28-6)29-16-30-23(18)33/h7,10,16-17,19-21H,8-9,11-15H2,1-6H3,(H,28,29,30)/t17-,19-,20-,21+,27?/m1/s1
• InChIKey: JYMHYDKLLSNCKC-NPDZDXMUSA-N
• XLogP: 3.64
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate?

The IUPAC name of tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate (CID 167460633) is tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate.

What is the SMILES notation for tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate?

The canonical SMILES for tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CN2CCC23CCN(C(=O)OC(C)(C)C)C3)[C@H]2OC(C)(C)O[C@H]21.

What is the InChIKey of tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate?

The InChIKey is JYMHYDKLLSNCKC-NPDZDXMUSA-N. The full InChI is InChI=1S/C27H40N6O4/c1-25(2,3)37-24(34)31-11-8-27(15-31)9-12-32(27)14-17-13-19(21-20(17)35-26(4,5)36-21)33-10-7-18-22(28-6)29-16-30-23(18)33/h7,10,16-17,19-21H,8-9,11-15H2,1-6H3,(H,28,29,30)/t17-,19-,20-,21+,27?/m1/s1.

What are the key properties of tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate?

tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate has a molecular weight of 512.66 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[(3aS,4R,6R,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 167460633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).