tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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

C25H36ClN5O4 — CID 167460694

About tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 167460694) has the molecular formula C25H36ClN5O4 and a molecular weight of 506.05 g/mol. Its IUPAC name is tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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: 167460694
• Molecular Formula: C25H36ClN5O4
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.25
• IUPAC Name: tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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: Cc1cn([C@@H]2C[C@H](C3CCN(C(=O)OC(C)(C)C)CC3)[C@H]3OC(C)(C)O[C@H]32)c2nc(Cl)nc(N)c12
• InChI: InChI=1S/C25H36ClN5O4/c1-13-12-31(21-17(13)20(27)28-22(26)29-21)16-11-15(18-19(16)34-25(5,6)33-18)14-7-9-30(10-8-14)23(32)35-24(2,3)4/h12,14-16,18-19H,7-11H2,1-6H3,(H2,27,28,29)/t15-,16-,18-,19+/m1/s1
• InChIKey: QUMYPOYHRYWCRP-RWQQGDIJSA-N
• XLogP: 4.70
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 167460694) is tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 Cc1cn([C@@H]2C[C@H](C3CCN(C(=O)OC(C)(C)C)CC3)[C@H]3OC(C)(C)O[C@H]32)c2nc(Cl)nc(N)c12.

What is the InChIKey of tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 QUMYPOYHRYWCRP-RWQQGDIJSA-N. The full InChI is InChI=1S/C25H36ClN5O4/c1-13-12-31(21-17(13)20(27)28-22(26)29-21)16-11-15(18-19(16)34-25(5,6)33-18)14-7-9-30(10-8-14)23(32)35-24(2,3)4/h12,14-16,18-19H,7-11H2,1-6H3,(H2,27,28,29)/t15-,16-,18-,19+/m1/s1.

What are the key properties of tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 506.05 g/mol, XLogP of 4.70, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(3aS,4R,6R,6aR)-4-(4-amino-2-chloro-5-methylpyrrolo[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 167460694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).