N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine

C22H23N5OS — CID 157090385

IUPACN-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCc1cnc(-c2ccc(Oc3ccnc4[nH]nc(NC5CCCCC5)c34)cc2)s1
InChIInChI=1S/C22H23N5OS/c1-14-13-24-22(29-14)15-7-9-17(10-8-15)28-18-11-12-23-20-19(18)21(27-26-20)25-16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H2,23,25,26,27)
InChIKeyAEPBQVGESOBIBK-UHFFFAOYSA-N
MW405.53 g/mol
LogP5.93
Rot. Bonds5

About N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine

N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine (PubChem CID 157090385) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine.

Molecular Properties

Compound NameN-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
PubChem CID157090385
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC NameN-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine
SMILESCc1cnc(-c2ccc(Oc3ccnc4[nH]nc(NC5CCCCC5)c34)cc2)s1
InChIInChI=1S/C22H23N5OS/c1-14-13-24-22(29-14)15-7-9-17(10-8-15)28-18-11-12-23-20-19(18)21(27-26-20)25-16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H2,23,25,26,27)
InChIKeyAEPBQVGESOBIBK-UHFFFAOYSA-N
XLogP5.93
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.53
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The IUPAC name of N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine (CID 157090385) is N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine.
What is the SMILES notation for N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The canonical SMILES for N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine is Cc1cnc(-c2ccc(Oc3ccnc4[nH]nc(NC5CCCCC5)c34)cc2)s1.
What is the InChIKey of N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
The InChIKey is AEPBQVGESOBIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-14-13-24-22(29-14)15-7-9-17(10-8-15)28-18-11-12-23-20-19(18)21(27-26-20)25-16-5-3-2-4-6-16/h7-13,16H,2-6H2,1H3,(H2,23,25,26,27).
What are the key properties of N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine?
N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine has a molecular weight of 405.53 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[4-(5-methyl-1,3-thiazol-2-yl)phenoxy]-1H-pyrazolo[3,4-b]pyridin-3-amine is sourced from PubChem (CID 157090385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).