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

C22H21F2N7 — CID 121357755

IUPACN-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C22H21F2N7/c1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18/h3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29)
InChIKeyWUGZCFHBTBZAKK-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.15
Rot. Bonds5

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

N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357755) has the molecular formula C22H21F2N7 and a molecular weight of 421.46 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357755
Molecular FormulaC22H21F2N7
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC NameN-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C22H21F2N7/c1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18/h3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29)
InChIKeyWUGZCFHBTBZAKK-UHFFFAOYSA-N
XLogP4.15
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357755) is N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-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)(F)C4)n3)c2)cn1.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is WUGZCFHBTBZAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7/c1-30-12-16(9-26-30)14-4-3-5-15(6-14)20-25-11-19(17-10-27-31(2)13-17)21(29-20)28-18-7-22(23,24)8-18/h3-6,9-13,18H,7-8H2,1-2H3,(H,25,28,29).
What are the key properties of N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 421.46 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).