6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane

C53H63Cl2FN12O2 — CID 159230998

About 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane

6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane (PubChem CID 159230998) has the molecular formula C53H63Cl2FN12O2 and a molecular weight of 990.07 g/mol. Its IUPAC name is 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane.

Molecular Properties

• Compound Name: 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane
• PubChem CID: 159230998
• Molecular Formula: C53H63Cl2FN12O2
• Molecular Weight: 990.07 g/mol
• Exact Mass: 988.46
• IUPAC Name: 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane
• SMILES: C.C.COc1ccc(CNc2nc(Cl)nc3c2cnn3Cc2ccc(CN3CCCC3)c(F)c2)cc1.COc1ccc(CNc2nc(Cl)nc3c2cnn3Cc2cccc(CN3CCCCC3)c2)cc1
• InChI: InChI=1S/C26H29ClN6O.C25H26ClFN6O.2CH4/c1-34-22-10-8-19(9-11-22)15-28-24-23-16-29-33(25(23)31-26(27)30-24)18-21-7-5-6-20(14-21)17-32-12-3-2-4-13-32;1-34-20-8-5-17(6-9-20)13-28-23-21-14-29-33(24(21)31-25(26)30-23)15-18-4-7-19(22(27)12-18)16-32-10-2-3-11-32;;/h5-11,14,16H,2-4,12-13,15,17-18H2,1H3,(H,28,30,31);4-9,12,14H,2-3,10-11,13,15-16H2,1H3,(H,28,30,31);2*1H4
• InChIKey: KSWWSEPGWXJNJF-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 136.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	990.07
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The IUPAC name of 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane (CID 159230998) is 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane.

What is the SMILES notation for 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The canonical SMILES for 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane is C.C.COc1ccc(CNc2nc(Cl)nc3c2cnn3Cc2ccc(CN3CCCC3)c(F)c2)cc1.COc1ccc(CNc2nc(Cl)nc3c2cnn3Cc2cccc(CN3CCCCC3)c2)cc1.

What is the InChIKey of 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

The InChIKey is KSWWSEPGWXJNJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O.C25H26ClFN6O.2CH4/c1-34-22-10-8-19(9-11-22)15-28-24-23-16-29-33(25(23)31-26(27)30-24)18-21-7-5-6-20(14-21)17-32-12-3-2-4-13-32;1-34-20-8-5-17(6-9-20)13-28-23-21-14-29-33(24(21)31-25(26)30-23)15-18-4-7-19(22(27)12-18)16-32-10-2-3-11-32;;/h5-11,14,16H,2-4,12-13,15,17-18H2,1H3,(H,28,30,31);4-9,12,14H,2-3,10-11,13,15-16H2,1H3,(H,28,30,31);2*1H4.

What are the key properties of 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane?

6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane has a molecular weight of 990.07 g/mol, XLogP of 11.29, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-1-[[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine;6-chloro-N-[(4-methoxyphenyl)methyl]-1-[[3-(piperidin-1-ylmethyl)phenyl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 159230998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).