4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen

C22H29N9O — CID 165406785

IUPAC4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen
SMILESCc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5ccn(C)n5)C4)ncnc3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H25N9O.2H2/c1-15-3-5-17(6-4-15)31-12-18-20(28-31)25-14-26-21(18)30-10-8-23-19(13-30)22(32)24-11-16-7-9-29(2)27-16;;/h3-7,9,12,14,19,23H,8,10-11,13H2,1-2H3,(H,24,32);2*1H
InChIKeyZVRFJCJBYTUQBW-UHFFFAOYSA-N
MW435.54 g/mol
LogP1.44
Rot. Bonds5

About 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen

4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen (PubChem CID 165406785) has the molecular formula C22H29N9O and a molecular weight of 435.54 g/mol. Its IUPAC name is 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen
PubChem CID165406785
Molecular FormulaC22H29N9O
Molecular Weight435.54 g/mol
Exact Mass435.25
IUPAC Name4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen
SMILESCc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5ccn(C)n5)C4)ncnc3n2)cc1.[H][H].[H][H]
InChIInChI=1S/C22H25N9O.2H2/c1-15-3-5-17(6-4-15)31-12-18-20(28-31)25-14-26-21(18)30-10-8-23-19(13-30)22(32)24-11-16-7-9-29(2)27-16;;/h3-7,9,12,14,19,23H,8,10-11,13H2,1-2H3,(H,24,32);2*1H
InChIKeyZVRFJCJBYTUQBW-UHFFFAOYSA-N
XLogP1.44
TPSA105.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen?
The IUPAC name of 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen (CID 165406785) is 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen?
The canonical SMILES for 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen is Cc1ccc(-n2cc3c(N4CCNC(C(=O)NCc5ccn(C)n5)C4)ncnc3n2)cc1.[H][H].[H][H].
What is the InChIKey of 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen?
The InChIKey is ZVRFJCJBYTUQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O.2H2/c1-15-3-5-17(6-4-15)31-12-18-20(28-31)25-14-26-21(18)30-10-8-23-19(13-30)22(32)24-11-16-7-9-29(2)27-16;;/h3-7,9,12,14,19,23H,8,10-11,13H2,1-2H3,(H,24,32);2*1H.
What are the key properties of 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen?
4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen has a molecular weight of 435.54 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-N-[(1-methylpyrazol-3-yl)methyl]piperazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 165406785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).