3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)

C30H31ClF6N6O7 — CID 175845629

About 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175845629) has the molecular formula C30H31ClF6N6O7 and a molecular weight of 737.05 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 175845629
• Molecular Formula: C30H31ClF6N6O7
• Molecular Weight: 737.05 g/mol
• Exact Mass: 736.18
• IUPAC Name: 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(O)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H29ClN6O3.2C2HF3O2/c1-31-24(18-4-2-17(13-28)3-5-18)22-23(30-31)25(35)33(16-29-22)15-26(36)8-10-32(11-9-26)14-19-6-7-20(34)12-21(19)27;2*3-2(4,5)1(6)7/h2-7,12,16,34,36H,8-11,13-15,28H2,1H3;2*(H,6,7)
• InChIKey: GDDMVMIAMLBFME-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 197.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.05
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid) (CID 175845629) is 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid) is Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(O)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is GDDMVMIAMLBFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3.2C2HF3O2/c1-31-24(18-4-2-17(13-28)3-5-18)22-23(30-31)25(35)33(16-29-22)15-26(36)8-10-32(11-9-26)14-19-6-7-20(34)12-21(19)27;2*3-2(4,5)1(6)7/h2-7,12,16,34,36H,8-11,13-15,28H2,1H3;2*(H,6,7).

What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid)?

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 737.05 g/mol, XLogP of 3.91, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175845629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).