(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

C28H33Cl3N6O4 — CID 68764330

IUPAC(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=1S/C28H31ClN6O4.2ClH/c29-20-8-6-18(7-9-20)14-23(30)28(38)35-12-10-34(11-13-35)25-22(19-4-2-1-3-5-19)15-31-26-24(25)27(33-32-26)39-17-21(37)16-36;;/h1-9,15,21,23,36-37H,10-14,16-17,30H2,(H,31,32,33);2*1H/t21-,23+;;/m0../s1
InChIKeyTWRPMKZFQIGQHD-WEYMJNKBSA-N
MW623.97 g/mol
LogP3.07
Rot. Bonds9

About (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride

(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (PubChem CID 68764330) has the molecular formula C28H33Cl3N6O4 and a molecular weight of 623.97 g/mol. Its IUPAC name is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
PubChem CID68764330
Molecular FormulaC28H33Cl3N6O4
Molecular Weight623.97 g/mol
Exact Mass622.16
IUPAC Name(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1
InChIInChI=1S/C28H31ClN6O4.2ClH/c29-20-8-6-18(7-9-20)14-23(30)28(38)35-12-10-34(11-13-35)25-22(19-4-2-1-3-5-19)15-31-26-24(25)27(33-32-26)39-17-21(37)16-36;;/h1-9,15,21,23,36-37H,10-14,16-17,30H2,(H,31,32,33);2*1H/t21-,23+;;/m0../s1
InChIKeyTWRPMKZFQIGQHD-WEYMJNKBSA-N
XLogP3.07
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.97
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride (CID 68764330) is (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2c(-c3ccccc3)cnc3[nH]nc(OC[C@@H](O)CO)c23)CC1.
What is the InChIKey of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is TWRPMKZFQIGQHD-WEYMJNKBSA-N. The full InChI is InChI=1S/C28H31ClN6O4.2ClH/c29-20-8-6-18(7-9-20)14-23(30)28(38)35-12-10-34(11-13-35)25-22(19-4-2-1-3-5-19)15-31-26-24(25)27(33-32-26)39-17-21(37)16-36;;/h1-9,15,21,23,36-37H,10-14,16-17,30H2,(H,31,32,33);2*1H/t21-,23+;;/m0../s1.
What are the key properties of (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride?
(2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 623.97 g/mol, XLogP of 3.07, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(4-chlorophenyl)-1-[4-[3-[(2S)-2,3-dihydroxypropoxy]-5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl]piperazin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 68764330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).