cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate

C24H30N6O3 — CID 165171818

About cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate

cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate (PubChem CID 165171818) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
• PubChem CID: 165171818
• Molecular Formula: C24H30N6O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.24
• IUPAC Name: cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate
• SMILES: COC(=O)[C@@H]1CCC[C@H]1Cn1ncc2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc21
• InChI: InChI=1S/C24H30N6O3/c1-29-8-7-15-10-21(32-2)20(9-17(15)13-29)27-24-25-11-18-12-26-30(22(18)28-24)14-16-5-4-6-19(16)23(31)33-3/h9-12,16,19H,4-8,13-14H2,1-3H3,(H,25,27,28)/t16-,19+/m0/s1
• InChIKey: HXWLELYTYAKZBD-QFBILLFUSA-N
• XLogP: 3.16
• TPSA: 94.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate?

The IUPAC name of cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate (CID 165171818) is cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate.

What is the SMILES notation for cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate?

The canonical SMILES for cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate is COC(=O)[C@@H]1CCC[C@H]1Cn1ncc2cnc(Nc3cc4c(cc3OC)CCN(C)C4)nc21.

What is the InChIKey of cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate?

The InChIKey is HXWLELYTYAKZBD-QFBILLFUSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-29-8-7-15-10-21(32-2)20(9-17(15)13-29)27-24-25-11-18-12-26-30(22(18)28-24)14-16-5-4-6-19(16)23(31)33-3/h9-12,16,19H,4-8,13-14H2,1-3H3,(H,25,27,28)/t16-,19+/m0/s1.

What are the key properties of cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate?

cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1R,2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 165171818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).