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

C33H30N8 — CID 11249673

IUPAC1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ccccn4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H30N8/c34-32-29-20-39-41(33(29)38-22-37-32)27-13-16-40(17-14-27)21-23-9-11-25(12-10-23)31-28(24-6-2-1-3-7-24)18-26(19-36-31)30-8-4-5-15-35-30/h1-12,15,18-20,22,27H,13-14,16-17,21H2,(H2,34,37,38)
InChIKeyGJTDWTDYXNLZFY-UHFFFAOYSA-N
MW538.66 g/mol
LogP6.04
Rot. Bonds6

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

1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 11249673) has the molecular formula C33H30N8 and a molecular weight of 538.66 g/mol. Its IUPAC name is 1-[1-[[4-(3-phenyl-5-pyridin-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-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID11249673
Molecular FormulaC33H30N8
Molecular Weight538.66 g/mol
Exact Mass538.26
IUPAC Name1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ccccn4)cc3-c3ccccc3)cc2)CC1
InChIInChI=1S/C33H30N8/c34-32-29-20-39-41(33(29)38-22-37-32)27-13-16-40(17-14-27)21-23-9-11-25(12-10-23)31-28(24-6-2-1-3-7-24)18-26(19-36-31)30-8-4-5-15-35-30/h1-12,15,18-20,22,27H,13-14,16-17,21H2,(H2,34,37,38)
InChIKeyGJTDWTDYXNLZFY-UHFFFAOYSA-N
XLogP6.04
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.66
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(3-phenyl-5-pyridin-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-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 11249673) is 1-[1-[[4-(3-phenyl-5-pyridin-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-pyridin-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-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2c1cnn2C1CCN(Cc2ccc(-c3ncc(-c4ccccn4)cc3-c3ccccc3)cc2)CC1.
What is the InChIKey of 1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is GJTDWTDYXNLZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8/c34-32-29-20-39-41(33(29)38-22-37-32)27-13-16-40(17-14-27)21-23-9-11-25(12-10-23)31-28(24-6-2-1-3-7-24)18-26(19-36-31)30-8-4-5-15-35-30/h1-12,15,18-20,22,27H,13-14,16-17,21H2,(H2,34,37,38).
What are the key properties of 1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 538.66 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(3-phenyl-5-pyridin-2-yl-2-pyridinyl)phenyl]methyl]piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11249673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).