3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride

C30H32Cl4N6O2S — CID 175104664

IUPAC3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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(-c5ccc(Cl)s5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C30H30Cl2N6O2S.2ClH/c1-36-28(20-4-2-19(15-33)3-5-20)26-27(35-36)29(39)38(18-34-26)17-30(40)10-12-37(13-11-30)16-22-7-6-21(14-23(22)31)24-8-9-25(32)41-24;;/h2-9,14,18,40H,10-13,15-17,33H2,1H3;2*1H
InChIKeyYWVQIYNWCWGMKT-UHFFFAOYSA-N
MW682.51 g/mol
LogP6.16
Rot. Bonds7

About 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 175104664) has the molecular formula C30H32Cl4N6O2S and a molecular weight of 682.51 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
PubChem CID175104664
Molecular FormulaC30H32Cl4N6O2S
Molecular Weight682.51 g/mol
Exact Mass680.11
IUPAC Name3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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(-c5ccc(Cl)s5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1
InChIInChI=1S/C30H30Cl2N6O2S.2ClH/c1-36-28(20-4-2-19(15-33)3-5-20)26-27(35-36)29(39)38(18-34-26)17-30(40)10-12-37(13-11-30)16-22-7-6-21(14-23(22)31)24-8-9-25(32)41-24;;/h2-9,14,18,40H,10-13,15-17,33H2,1H3;2*1H
InChIKeyYWVQIYNWCWGMKT-UHFFFAOYSA-N
XLogP6.16
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.51
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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

3-[4-(aminomethyl)phenyl]-6-[[1-[(2-chloro-4-hydroxyphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664132
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664082
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,2,4-thiadiazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 166664079
3-[4-(aminomethyl)phenyl]-6-[[1-[(2-fluoro-4-thiophen-3-ylphenyl)methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 166652938
3-[4-(aminomethyl)phenyl]-6-[[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 175353083
[4-[6-[[1-[[4-(2-amino-1,3-thiazol-4-yl)-2-chlorophenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl carbamate
CID 175566869
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride
CID 175113643
3-[4-(aminomethyl)phenyl]-6-[[1-[[2-fluoro-4-(1-methylimidazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one
CID 163799734
N-[[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl]formamide
CID 166664071
[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 N-(2-fluoroethyl)carbamate
CID 175566804
[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(pyrimidin-4-ylmethyl)carbamate
CID 175566796
[4-[6-[[1-[[2-chloro-4-(1,3-oxazol-5-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methyl-7-oxopyrazolo[4,3-d]pyrimidin-3-yl]phenyl]methyl N-(quinolin-3-ylmethyl)carbamate
CID 175566833

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride (CID 175104664) is 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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-(5-chlorothiophen-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-(5-chlorothiophen-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(-c5ccc(Cl)s5)cc4Cl)CC3)cnc2c1-c1ccc(CN)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride?
The InChIKey is YWVQIYNWCWGMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N6O2S.2ClH/c1-36-28(20-4-2-19(15-33)3-5-20)26-27(35-36)29(39)38(18-34-26)17-30(40)10-12-37(13-11-30)16-22-7-6-21(14-23(22)31)24-8-9-25(32)41-24;;/h2-9,14,18,40H,10-13,15-17,33H2,1H3;2*1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]-6-[[1-[[2-chloro-4-(5-chlorothiophen-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-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 682.51 g/mol, XLogP of 6.16, 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-(5-chlorothiophen-2-yl)phenyl]methyl]-4-hydroxypiperidin-4-yl]methyl]-2-methylpyrazolo[4,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 175104664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).