3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide

C20H25N7O — CID 23400146

IUPAC3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(N)nc2c1cnn2C(C)(C)C
InChIInChI=1S/C20H25N7O/c1-11-5-6-12(18(28)23-13-7-8-13)9-15(11)24-16-14-10-22-27(20(2,3)4)17(14)26-19(21)25-16/h5-6,9-10,13H,7-8H2,1-4H3,(H,23,28)(H3,21,24,25,26)
InChIKeyOLDKRDYSZPPGAZ-UHFFFAOYSA-N
MW379.47 g/mol
LogP3.11
Rot. Bonds4

About 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide

3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide (PubChem CID 23400146) has the molecular formula C20H25N7O and a molecular weight of 379.47 g/mol. Its IUPAC name is 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
PubChem CID23400146
Molecular FormulaC20H25N7O
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC Name3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1Nc1nc(N)nc2c1cnn2C(C)(C)C
InChIInChI=1S/C20H25N7O/c1-11-5-6-12(18(28)23-13-7-8-13)9-15(11)24-16-14-10-22-27(20(2,3)4)17(14)26-19(21)25-16/h5-6,9-10,13H,7-8H2,1-4H3,(H,23,28)(H3,21,24,25,26)
InChIKeyOLDKRDYSZPPGAZ-UHFFFAOYSA-N
XLogP3.11
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide (CID 23400146) is 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1Nc1nc(N)nc2c1cnn2C(C)(C)C.
What is the InChIKey of 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is OLDKRDYSZPPGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O/c1-11-5-6-12(18(28)23-13-7-8-13)9-15(11)24-16-14-10-22-27(20(2,3)4)17(14)26-19(21)25-16/h5-6,9-10,13H,7-8H2,1-4H3,(H,23,28)(H3,21,24,25,26).
What are the key properties of 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide?
3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 379.47 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 23400146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).