1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

C32H29N9 — CID 11191934

IUPAC1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncccn4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H29N9/c33-30-28-19-39-41(32(28)38-21-37-30)26-11-15-40(16-12-26)20-22-7-9-24(10-8-22)29-27(23-5-2-1-3-6-23)17-25(18-36-29)31-34-13-4-14-35-31/h1-10,13-14,17-19,21,26H,11-12,15-16,20H2,(H2,33,37,38)
InChIKeyXXODKQJLCQAKIT-UHFFFAOYSA-N
MW539.65 g/mol
LogP5.43
Rot. Bonds6

About 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11191934) has the molecular formula C32H29N9 and a molecular weight of 539.65 g/mol. Its IUPAC name is 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID11191934
Molecular FormulaC32H29N9
Molecular Weight539.65 g/mol
Exact Mass539.25
IUPAC Name1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncccn4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C32H29N9/c33-30-28-19-39-41(32(28)38-21-37-30)26-11-15-40(16-12-26)20-22-7-9-24(10-8-22)29-27(23-5-2-1-3-6-23)17-25(18-36-29)31-34-13-4-14-35-31/h1-10,13-14,17-19,21,26H,11-12,15-16,20H2,(H2,33,37,38)
InChIKeyXXODKQJLCQAKIT-UHFFFAOYSA-N
XLogP5.43
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.65
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11191934) is 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ncccn4)cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XXODKQJLCQAKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9/c33-30-28-19-39-41(32(28)38-21-37-30)26-11-15-40(16-12-26)20-22-7-9-24(10-8-22)29-27(23-5-2-1-3-6-23)17-25(18-36-29)31-34-13-4-14-35-31/h1-10,13-14,17-19,21,26H,11-12,15-16,20H2,(H2,33,37,38).
What are the key properties of 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 539.65 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(3-phenyl-5-pyrimidin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11191934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).