2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile

C25H21N9O — CID 171762866

IUPAC2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C)cc4C#N)cc3)c2n1
InChIInChI=1S/C25H21N9O/c1-15-9-20(10-26)34(32-15)19-7-3-16(4-8-19)13-33-24-18(12-30-33)11-27-23(31-24)21-22(17-5-6-17)28-14-29-25(21)35-2/h3-4,7-9,11-12,14,17H,5-6,13H2,1-2H3
InChIKeyHSTHJUAYJMFFPS-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.58
Rot. Bonds6

About 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile

2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile (PubChem CID 171762866) has the molecular formula C25H21N9O and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile
PubChem CID171762866
Molecular FormulaC25H21N9O
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile
SMILESCOc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C)cc4C#N)cc3)c2n1
InChIInChI=1S/C25H21N9O/c1-15-9-20(10-26)34(32-15)19-7-3-16(4-8-19)13-33-24-18(12-30-33)11-27-23(31-24)21-22(17-5-6-17)28-14-29-25(21)35-2/h3-4,7-9,11-12,14,17H,5-6,13H2,1-2H3
InChIKeyHSTHJUAYJMFFPS-UHFFFAOYSA-N
XLogP3.58
TPSA120.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile?
The IUPAC name of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile (CID 171762866) is 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile?
The canonical SMILES for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile is COc1ncnc(C2CC2)c1-c1ncc2cnn(Cc3ccc(-n4nc(C)cc4C#N)cc3)c2n1.
What is the InChIKey of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile?
The InChIKey is HSTHJUAYJMFFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N9O/c1-15-9-20(10-26)34(32-15)19-7-3-16(4-8-19)13-33-24-18(12-30-33)11-27-23(31-24)21-22(17-5-6-17)28-14-29-25(21)35-2/h3-4,7-9,11-12,14,17H,5-6,13H2,1-2H3.
What are the key properties of 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile?
2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile has a molecular weight of 463.51 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 171762866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).