1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one

C30H34FN7O2 — CID 135205569

About 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one

1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one (PubChem CID 135205569) has the molecular formula C30H34FN7O2 and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one
• PubChem CID: 135205569
• Molecular Formula: C30H34FN7O2
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.28
• IUPAC Name: 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one
• SMILES: COc1ccc(Cn2nc(N3CC[C@@H](N4CCCN(C)C4=O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1
• InChI: InChI=1S/C30H34FN7O2/c1-35-13-3-14-37(30(35)39)23-11-15-36(19-23)29-27-25(21-6-7-22(17-32)26(31)16-21)10-12-33-28(27)38(34-29)18-20-4-8-24(40-2)9-5-20/h4-10,12,16,23H,3,11,13-15,17-19,32H2,1-2H3/t23-/m1/s1
• InChIKey: CFXPYJIUGQXEAT-HSZRJFAPSA-N
• XLogP: 4.09
• TPSA: 92.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one?

The IUPAC name of 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one (CID 135205569) is 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one.

What is the SMILES notation for 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one?

The canonical SMILES for 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one is COc1ccc(Cn2nc(N3CC[C@@H](N4CCCN(C)C4=O)C3)c3c(-c4ccc(CN)c(F)c4)ccnc32)cc1.

What is the InChIKey of 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one?

The InChIKey is CFXPYJIUGQXEAT-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H34FN7O2/c1-35-13-3-14-37(30(35)39)23-11-15-36(19-23)29-27-25(21-6-7-22(17-32)26(31)16-21)10-12-33-28(27)38(34-29)18-20-4-8-24(40-2)9-5-20/h4-10,12,16,23H,3,11,13-15,17-19,32H2,1-2H3/t23-/m1/s1.

What are the key properties of 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one?

1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one has a molecular weight of 543.65 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[4-[4-(aminomethyl)-3-fluorophenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-3-yl]-3-methyl-1,3-diazinan-2-one is sourced from PubChem (CID 135205569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).