N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

C22H23N7 — CID 121357738

IUPACN-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC4)n3)c2)cn1
InChIInChI=1S/C22H23N7/c1-28-13-17(10-24-28)15-5-3-6-16(9-15)21-23-12-20(18-11-25-29(2)14-18)22(27-21)26-19-7-4-8-19/h3,5-6,9-14,19H,4,7-8H2,1-2H3,(H,23,26,27)
InChIKeyIQMFQXFGETWXJL-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.91
Rot. Bonds5

About N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine

N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357738) has the molecular formula C22H23N7 and a molecular weight of 385.48 g/mol. Its IUPAC name is N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357738
Molecular FormulaC22H23N7
Molecular Weight385.48 g/mol
Exact Mass385.20
IUPAC NameN-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC4)n3)c2)cn1
InChIInChI=1S/C22H23N7/c1-28-13-17(10-24-28)15-5-3-6-16(9-15)21-23-12-20(18-11-25-29(2)14-18)22(27-21)26-19-7-4-8-19/h3,5-6,9-14,19H,4,7-8H2,1-2H3,(H,23,26,27)
InChIKeyIQMFQXFGETWXJL-UHFFFAOYSA-N
XLogP3.91
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357738) is N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCC4)n3)c2)cn1.
What is the InChIKey of N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is IQMFQXFGETWXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7/c1-28-13-17(10-24-28)15-5-3-6-16(9-15)21-23-12-20(18-11-25-29(2)14-18)22(27-21)26-19-7-4-8-19/h3,5-6,9-14,19H,4,7-8H2,1-2H3,(H,23,26,27).
What are the key properties of N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 385.48 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).