1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C29H27N9 — CID 68752707

IUPAC1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4ccnn4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H27N9/c30-28-24-16-34-38(29(24)32-19-31-28)23-11-14-36(15-12-23)17-20-6-8-22(9-7-20)27-25(21-4-2-1-3-5-21)18-37-26(35-27)10-13-33-37/h1-10,13,16,18-19,23H,11-12,14-15,17H2,(H2,30,31,32)
InChIKeyAPLFHZQSXVXXNC-UHFFFAOYSA-N
MW501.60 g/mol
LogP4.62
Rot. Bonds5

About 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 68752707) has the molecular formula C29H27N9 and a molecular weight of 501.60 g/mol. Its IUPAC name is 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID68752707
Molecular FormulaC29H27N9
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4ccnn4cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C29H27N9/c30-28-24-16-34-38(29(24)32-19-31-28)23-11-14-36(15-12-23)17-20-6-8-22(9-7-20)27-25(21-4-2-1-3-5-21)18-37-26(35-27)10-13-33-37/h1-10,13,16,18-19,23H,11-12,14-15,17H2,(H2,30,31,32)
InChIKeyAPLFHZQSXVXXNC-UHFFFAOYSA-N
XLogP4.62
TPSA103.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.60
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 68752707) is 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3nc4ccnn4cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is APLFHZQSXVXXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9/c30-28-24-16-34-38(29(24)32-19-31-28)23-11-14-36(15-12-23)17-20-6-8-22(9-7-20)27-25(21-4-2-1-3-5-21)18-37-26(35-27)10-13-33-37/h1-10,13,16,18-19,23H,11-12,14-15,17H2,(H2,30,31,32).
What are the key properties of 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 501.60 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(6-phenylpyrazolo[1,5-a]pyrimidin-5-yl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 68752707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).