1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea

C22H28N6O — CID 58751685

IUPAC1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)NC3CCCC3)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C22H28N6O/c1-22(2,3)17-12-16(18-19(23)27-28-20(18)26-17)13-8-10-15(11-9-13)25-21(29)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,29)(H3,23,26,27,28)
InChIKeyRPAVBPFAOJVFDX-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.57
Rot. Bonds3

About 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea

1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea (PubChem CID 58751685) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea.

Molecular Properties

Compound Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea
PubChem CID58751685
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea
SMILESCC(C)(C)c1cc(-c2ccc(NC(=O)NC3CCCC3)cc2)c2c(N)[nH]nc2n1
InChIInChI=1S/C22H28N6O/c1-22(2,3)17-12-16(18-19(23)27-28-20(18)26-17)13-8-10-15(11-9-13)25-21(29)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,29)(H3,23,26,27,28)
InChIKeyRPAVBPFAOJVFDX-UHFFFAOYSA-N
XLogP4.57
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea?
The IUPAC name of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea (CID 58751685) is 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea.
What is the SMILES notation for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea?
The canonical SMILES for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea is CC(C)(C)c1cc(-c2ccc(NC(=O)NC3CCCC3)cc2)c2c(N)[nH]nc2n1.
What is the InChIKey of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea?
The InChIKey is RPAVBPFAOJVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-22(2,3)17-12-16(18-19(23)27-28-20(18)26-17)13-8-10-15(11-9-13)25-21(29)24-14-6-4-5-7-14/h8-12,14H,4-7H2,1-3H3,(H2,24,25,29)(H3,23,26,27,28).
What are the key properties of 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea?
1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea has a molecular weight of 392.51 g/mol, XLogP of 4.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-6-tert-butyl-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-cyclopentylurea is sourced from PubChem (CID 58751685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).