tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate

C34H42N6O4S — CID 167461975

About tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate

tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate (PubChem CID 167461975) has the molecular formula C34H42N6O4S and a molecular weight of 630.82 g/mol. Its IUPAC name is tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate
• PubChem CID: 167461975
• Molecular Formula: C34H42N6O4S
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.30
• IUPAC Name: tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCCC(C2C[C@@H](n3cc(-c4nc(Cc5ccccc5)cs4)c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)C1
• InChI: InChI=1S/C34H42N6O4S/c1-33(2,3)44-32(41)39-13-9-12-21(16-39)23-15-25(28-27(23)42-34(4,5)43-28)40-17-24(26-29(35)36-19-37-30(26)40)31-38-22(18-45-31)14-20-10-7-6-8-11-20/h6-8,10-11,17-19,21,23,25,27-28H,9,12-16H2,1-5H3,(H2,35,36,37)/t21?,23?,25-,27-,28+/m1/s1
• InChIKey: BVONOTJXNIKIMW-CVNSVTKRSA-N
• XLogP: 6.46
• TPSA: 117.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate (CID 167461975) is tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C2C[C@@H](n3cc(-c4nc(Cc5ccccc5)cs4)c4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@H]23)C1.

What is the InChIKey of tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate?

The InChIKey is BVONOTJXNIKIMW-CVNSVTKRSA-N. The full InChI is InChI=1S/C34H42N6O4S/c1-33(2,3)44-32(41)39-13-9-12-21(16-39)23-15-25(28-27(23)42-34(4,5)43-28)40-17-24(26-29(35)36-19-37-30(26)40)31-38-22(18-45-31)14-20-10-7-6-8-11-20/h6-8,10-11,17-19,21,23,25,27-28H,9,12-16H2,1-5H3,(H2,35,36,37)/t21?,23?,25-,27-,28+/m1/s1.

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

tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate has a molecular weight of 630.82 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3aS,4R,6aR)-4-[4-amino-5-(4-benzyl-1,3-thiazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167461975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).