N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C25H34BrClN6O4Si — CID 140776926

About N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 140776926) has the molecular formula C25H34BrClN6O4Si and a molecular weight of 626.03 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 140776926
• Molecular Formula: C25H34BrClN6O4Si
• Molecular Weight: 626.03 g/mol
• Exact Mass: 624.13
• IUPAC Name: N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: CN(Cc1cc(Cl)ccc1Br)C(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12
• InChI: InChI=1S/C25H34BrClN6O4Si/c1-32(12-15-11-16(27)5-6-17(15)26)25(36)21-20-23(30-18-7-8-19(34)22(18)35)28-13-29-24(20)33(31-21)14-37-9-10-38(2,3)4/h5-6,11,13,18-19,22,34-35H,7-10,12,14H2,1-4H3,(H,28,29,30)/t18-,19-,22+/m1/s1
• InChIKey: BCCSRVMJUHXTDQ-KNKQGSTJSA-N
• XLogP: 4.12
• TPSA: 125.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.03
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 140776926) is N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is CN(Cc1cc(Cl)ccc1Br)C(=O)c1nn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@@H](O)[C@H]3O)c12.

What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is BCCSRVMJUHXTDQ-KNKQGSTJSA-N. The full InChI is InChI=1S/C25H34BrClN6O4Si/c1-32(12-15-11-16(27)5-6-17(15)26)25(36)21-20-23(30-18-7-8-19(34)22(18)35)28-13-29-24(20)33(31-21)14-37-9-10-38(2,3)4/h5-6,11,13,18-19,22,34-35H,7-10,12,14H2,1-4H3,(H,28,29,30)/t18-,19-,22+/m1/s1.

What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 626.03 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-bromo-5-chlorophenyl)methyl]-4-[[(1R,2S,3R)-2,3-dihydroxycyclopentyl]amino]-N-methyl-1-(2-trimethylsilylethoxymethyl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 140776926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).