N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

C29H39FN8O — CID 142967933

About N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 142967933) has the molecular formula C29H39FN8O and a molecular weight of 534.68 g/mol. Its IUPAC name is N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
• PubChem CID: 142967933
• Molecular Formula: C29H39FN8O
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.32
• IUPAC Name: N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
• SMILES: CCN(CCN(C)C)C1CCC(n2nc(-c3ccc(NCc4ccc(C)o4)c(F)c3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C29H39FN8O/c1-5-37(15-14-36(3)4)21-8-10-22(11-9-21)38-29-26(28(31)33-18-34-29)27(35-38)20-7-13-25(24(30)16-20)32-17-23-12-6-19(2)39-23/h6-7,12-13,16,18,21-22,32H,5,8-11,14-15,17H2,1-4H3,(H2,31,33,34)
• InChIKey: MMJZXWKTSJXDLW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?

The IUPAC name of N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 142967933) is N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

What is the SMILES notation for N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?

The canonical SMILES for N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is CCN(CCN(C)C)C1CCC(n2nc(-c3ccc(NCc4ccc(C)o4)c(F)c3)c3c(N)ncnc32)CC1.

What is the InChIKey of N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?

The InChIKey is MMJZXWKTSJXDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN8O/c1-5-37(15-14-36(3)4)21-8-10-22(11-9-21)38-29-26(28(31)33-18-34-29)27(35-38)20-7-13-25(24(30)16-20)32-17-23-12-6-19(2)39-23/h6-7,12-13,16,18,21-22,32H,5,8-11,14-15,17H2,1-4H3,(H2,31,33,34).

What are the key properties of N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?

N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 534.68 g/mol, XLogP of 5.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[4-[4-amino-3-[3-fluoro-4-[(5-methylfuran-2-yl)methylamino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 142967933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).