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

C22H22FN7 — CID 121357758

IUPACN-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)C4)n3)c2)cn1
InChIInChI=1S/C22H22FN7/c1-29-12-16(9-25-29)14-4-3-5-15(6-14)21-24-11-20(17-10-26-30(2)13-17)22(28-21)27-19-7-18(23)8-19/h3-6,9-13,18-19H,7-8H2,1-2H3,(H,24,27,28)
InChIKeyLKLKMYFYHDFSLS-UHFFFAOYSA-N
MW403.47 g/mol
LogP3.86
Rot. Bonds5

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

N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357758) has the molecular formula C22H22FN7 and a molecular weight of 403.47 g/mol. Its IUPAC name is N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357758
Molecular FormulaC22H22FN7
Molecular Weight403.47 g/mol
Exact Mass403.19
IUPAC NameN-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)C4)n3)c2)cn1
InChIInChI=1S/C22H22FN7/c1-29-12-16(9-25-29)14-4-3-5-15(6-14)21-24-11-20(17-10-26-30(2)13-17)22(28-21)27-19-7-18(23)8-19/h3-6,9-13,18-19H,7-8H2,1-2H3,(H,24,27,28)
InChIKeyLKLKMYFYHDFSLS-UHFFFAOYSA-N
XLogP3.86
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357758) is N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)C4)n3)c2)cn1.
What is the InChIKey of N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is LKLKMYFYHDFSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7/c1-29-12-16(9-25-29)14-4-3-5-15(6-14)21-24-11-20(17-10-26-30(2)13-17)22(28-21)27-19-7-18(23)8-19/h3-6,9-13,18-19H,7-8H2,1-2H3,(H,24,27,28).
What are the key properties of N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 403.47 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).