1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride

C24H28Cl2FN9O — CID 160669339

IUPAC1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
SMILESCl.Cl.NCc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCNCC4)c4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C24H26FN9O.2ClH/c25-18-11-15(4-5-19(18)32-24(35)31-16-3-1-2-14(10-16)12-26)21-20-22(27)29-13-30-23(20)34(33-21)17-6-8-28-9-7-17;;/h1-5,10-11,13,17,28H,6-9,12,26H2,(H2,27,29,30)(H2,31,32,35);2*1H
InChIKeyUTQLHJJDVUBYKN-UHFFFAOYSA-N
MW548.45 g/mol
LogP4.09
Rot. Bonds5

About 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride

1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride (PubChem CID 160669339) has the molecular formula C24H28Cl2FN9O and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
PubChem CID160669339
Molecular FormulaC24H28Cl2FN9O
Molecular Weight548.45 g/mol
Exact Mass547.18
IUPAC Name1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride
SMILESCl.Cl.NCc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCNCC4)c4ncnc(N)c34)cc2F)c1
InChIInChI=1S/C24H26FN9O.2ClH/c25-18-11-15(4-5-19(18)32-24(35)31-16-3-1-2-14(10-16)12-26)21-20-22(27)29-13-30-23(20)34(33-21)17-6-8-28-9-7-17;;/h1-5,10-11,13,17,28H,6-9,12,26H2,(H2,27,29,30)(H2,31,32,35);2*1H
InChIKeyUTQLHJJDVUBYKN-UHFFFAOYSA-N
XLogP4.09
TPSA148.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.45
LogP ≤ 54.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-[4-amino-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenyl]-3-(3-methylphenyl)urea
CID 20817126
N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]formamide
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CID 22347372
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CID 22347301
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CID 162386276
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CID 71512926
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(3-fluoro-2-methylbutan-2-yl)-1,2-oxazol-5-yl]urea
CID 170000301
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CID 20817354
1-[4-(4-amino-1-cyclopropylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-3-[3-(1,2-dimethylcyclobutyl)-1,2-oxazol-5-yl]urea
CID 170002946
acetic acid;N-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl]-2-methylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride (CID 160669339) is 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride is Cl.Cl.NCc1cccc(NC(=O)Nc2ccc(-c3nn(C4CCNCC4)c4ncnc(N)c34)cc2F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride?
The InChIKey is UTQLHJJDVUBYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN9O.2ClH/c25-18-11-15(4-5-19(18)32-24(35)31-16-3-1-2-14(10-16)12-26)21-20-22(27)29-13-30-23(20)34(33-21)17-6-8-28-9-7-17;;/h1-5,10-11,13,17,28H,6-9,12,26H2,(H2,27,29,30)(H2,31,32,35);2*1H.
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride?
1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride has a molecular weight of 548.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-[4-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]urea;dihydrochloride is sourced from PubChem (CID 160669339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).