N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C33H33F2N7O4 — CID 164851115

About N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 164851115) has the molecular formula C33H33F2N7O4 and a molecular weight of 629.67 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 164851115
• Molecular Formula: C33H33F2N7O4
• Molecular Weight: 629.67 g/mol
• Exact Mass: 629.26
• IUPAC Name: N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CC[C@H](C(OC)OC)C4)c(F)c3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C33H33F2N7O4/c1-44-27-11-8-22(34)14-24(27)32(43)37-16-19-4-6-20(7-5-19)29-28-30(36)38-18-39-31(28)42(40-29)23-9-10-26(25(35)15-23)41-13-12-21(17-41)33(45-2)46-3/h4-11,14-15,18,21,33H,12-13,16-17H2,1-3H3,(H,37,43)(H2,36,38,39)/t21-/m0/s1
• InChIKey: LRJJBYWQNXJCGY-NRFANRHFSA-N
• XLogP: 4.73
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 164851115) is N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(-c3ccc(N4CC[C@H](C(OC)OC)C4)c(F)c3)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is LRJJBYWQNXJCGY-NRFANRHFSA-N. The full InChI is InChI=1S/C33H33F2N7O4/c1-44-27-11-8-22(34)14-24(27)32(43)37-16-19-4-6-20(7-5-19)29-28-30(36)38-18-39-31(28)42(40-29)23-9-10-26(25(35)15-23)41-13-12-21(17-41)33(45-2)46-3/h4-11,14-15,18,21,33H,12-13,16-17H2,1-3H3,(H,37,43)(H2,36,38,39)/t21-/m0/s1.

What are the key properties of N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 629.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[4-[(3S)-3-(dimethoxymethyl)pyrrolidin-1-yl]-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 164851115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).