N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C20H17N7OS — CID 137245125

IUPACN-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(-c3cn[nH]c3)c12
InChIInChI=1S/C20H17N7OS/c1-11-5-6-29-18(11)12-3-4-15(28-2)14(7-12)25-19-16-17(13-8-23-24-9-13)26-27-20(16)22-10-21-19/h3-10H,1-2H3,(H,23,24)(H2,21,22,25,26,27)
InChIKeyZIWXHQFHNBFCTM-UHFFFAOYSA-N
MW403.47 g/mol
LogP4.53
Rot. Bonds5

About N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137245125) has the molecular formula C20H17N7OS and a molecular weight of 403.47 g/mol. Its IUPAC name is N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137245125
Molecular FormulaC20H17N7OS
Molecular Weight403.47 g/mol
Exact Mass403.12
IUPAC NameN-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(-c3cn[nH]c3)c12
InChIInChI=1S/C20H17N7OS/c1-11-5-6-29-18(11)12-3-4-15(28-2)14(7-12)25-19-16-17(13-8-23-24-9-13)26-27-20(16)22-10-21-19/h3-10H,1-2H3,(H,23,24)(H2,21,22,25,26,27)
InChIKeyZIWXHQFHNBFCTM-UHFFFAOYSA-N
XLogP4.53
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 137245125) is N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is COc1ccc(-c2sccc2C)cc1Nc1ncnc2n[nH]c(-c3cn[nH]c3)c12.
What is the InChIKey of N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZIWXHQFHNBFCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7OS/c1-11-5-6-29-18(11)12-3-4-15(28-2)14(7-12)25-19-16-17(13-8-23-24-9-13)26-27-20(16)22-10-21-19/h3-10H,1-2H3,(H,23,24)(H2,21,22,25,26,27).
What are the key properties of N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 403.47 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-5-(3-methylthiophen-2-yl)phenyl]-3-(1H-pyrazol-4-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137245125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).