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

C23H23F2N7 — CID 121357783

IUPACN-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C23H23F2N7/c1-31-7-6-20(30-31)19-13-27-21(29-22(19)26-11-15-9-23(24,25)10-15)17-5-3-4-16(8-17)18-12-28-32(2)14-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,27,29)
InChIKeyMQYHEQOTZHHFLI-UHFFFAOYSA-N
MW435.48 g/mol
LogP4.40
Rot. Bonds6

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

N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357783) has the molecular formula C23H23F2N7 and a molecular weight of 435.48 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357783
Molecular FormulaC23H23F2N7
Molecular Weight435.48 g/mol
Exact Mass435.20
IUPAC NameN-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CC(F)(F)C4)n3)c2)cn1
InChIInChI=1S/C23H23F2N7/c1-31-7-6-20(30-31)19-13-27-21(29-22(19)26-11-15-9-23(24,25)10-15)17-5-3-4-16(8-17)18-12-28-32(2)14-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,27,29)
InChIKeyMQYHEQOTZHHFLI-UHFFFAOYSA-N
XLogP4.40
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 54.40
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)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357783) is N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The canonical SMILES for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NCC4CC(F)(F)C4)n3)c2)cn1.
What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is MQYHEQOTZHHFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7/c1-31-7-6-20(30-31)19-13-27-21(29-22(19)26-11-15-9-23(24,25)10-15)17-5-3-4-16(8-17)18-12-28-32(2)14-18/h3-8,12-15H,9-11H2,1-2H3,(H,26,27,29).
What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 435.48 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).