4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

C21H26N6O — CID 45252778

IUPAC4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1
InChIInChI=1S/C21H26N6O/c1-26-12-4-6-17(26)8-10-22-21-23-11-9-20(25-21)16-14-24-27(15-16)18-5-3-7-19(13-18)28-2/h3,5,7,9,11,13-15,17H,4,6,8,10,12H2,1-2H3,(H,22,23,25)
InChIKeyADYMPTOMRJWSQN-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.23
Rot. Bonds7

About 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine

4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 45252778) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
PubChem CID45252778
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1
InChIInChI=1S/C21H26N6O/c1-26-12-4-6-17(26)8-10-22-21-23-11-9-20(25-21)16-14-24-27(15-16)18-5-3-7-19(13-18)28-2/h3,5,7,9,11,13-15,17H,4,6,8,10,12H2,1-2H3,(H,22,23,25)
InChIKeyADYMPTOMRJWSQN-UHFFFAOYSA-N
XLogP3.23
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine (CID 45252778) is 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine is COc1cccc(-n2cc(-c3ccnc(NCCC4CCCN4C)n3)cn2)c1.
What is the InChIKey of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is ADYMPTOMRJWSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-26-12-4-6-17(26)8-10-22-21-23-11-9-20(25-21)16-14-24-27(15-16)18-5-3-7-19(13-18)28-2/h3,5,7,9,11,13-15,17H,4,6,8,10,12H2,1-2H3,(H,22,23,25).
What are the key properties of 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine?
4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 378.48 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 45252778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).