3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

C30H33Cl3N6O3 — CID 166652955

IUPAC3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C30H31ClN6O3.2ClH/c1-35-28(21-6-4-20(16-32)5-7-21)26-27(34-35)29(38)37(19-33-26)18-30(39)10-12-36(13-11-30)17-23-9-8-22(15-24(23)31)25-3-2-14-40-25;;/h2-9,14-15,19,39H,10-13,16-18,32H2,1H3;2*1H
InChIKeySMGLZNARGHUEDP-UHFFFAOYSA-N
MW631.99 g/mol
LogP5.04
Rot. Bonds7

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

3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 166652955) has the molecular formula C30H33Cl3N6O3 and a molecular weight of 631.99 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
PubChem CID166652955
Molecular FormulaC30H33Cl3N6O3
Molecular Weight631.99 g/mol
Exact Mass630.17
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
SMILESCl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C30H31ClN6O3.2ClH/c1-35-28(21-6-4-20(16-32)5-7-21)26-27(34-35)29(38)37(19-33-26)18-30(39)10-12-36(13-11-30)17-23-9-8-22(15-24(23)31)25-3-2-14-40-25;;/h2-9,14-15,19,39H,10-13,16-18,32H2,1H3;2*1H
InChIKeySMGLZNARGHUEDP-UHFFFAOYSA-N
XLogP5.04
TPSA115.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.99
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride with MolForge

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Related Compounds

Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxidanylidene-pyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-oxidanyl-piperidin-1-yl]methyl]-3-chloranyl-benzoate
CID 155804189
N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
CID 166664292
Methyl 4-[[4-[[3-[4-(aminomethyl)phenyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-6-yl]methyl]-4-hydroxypiperidin-1-yl]methyl]-3-chlorobenzoate;bis(2,2,2-trifluoroacetic acid)
CID 162659345
6-[[1-[[2-Chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-(methylaminomethyl)phenyl]pyrazolo[4,3-d]pyrimidin-7-one
CID 166664192
N-[[4-[6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]acetamide
CID 166664517
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168279004
USP7 inhibitor X36
CID 167312272
3-[4-(Aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-3-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168274361
4-[6-[[1-[[2-Chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]benzenecarboximidamide;dihydrochloride
CID 168276194
6-[[1-[[2-Chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]pyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168277481
3-[4-(1-Aminocyclopropyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168278459
6-[[1-[[2-Chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-3-[4-(ethylaminomethyl)phenyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 168280192

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (CID 166652955) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is Cl.Cl.Cn1nc2c(=O)n(CC3(O)CCN(Cc4ccc(-c5ccco5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?
The InChIKey is SMGLZNARGHUEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN6O3.2ClH/c1-35-28(21-6-4-20(16-32)5-7-21)26-27(34-35)29(38)37(19-33-26)18-30(39)10-12-36(13-11-30)17-23-9-8-22(15-24(23)31)25-3-2-14-40-25;;/h2-9,14-15,19,39H,10-13,16-18,32H2,1H3;2*1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 631.99 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(furan-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 166652955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).