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

C24H25F2N7 — CID 121357841

IUPACN-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1
InChIInChI=1S/C24H25F2N7/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyPEZAOZDZXLEDPV-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.43
Rot. Bonds6

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

N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (PubChem CID 121357841) has the molecular formula C24H25F2N7 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
PubChem CID121357841
Molecular FormulaC24H25F2N7
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
SMILESCN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1
InChIInChI=1S/C24H25F2N7/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3
InChIKeyPEZAOZDZXLEDPV-UHFFFAOYSA-N
XLogP4.43
TPSA64.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3,3-difluorocyclobutyl)methyl]-N-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]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine (CID 121357841) is N-[(3,3-difluorocyclobutyl)methyl]-N-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]-N-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]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is CN(CC1CC(F)(F)C1)c1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1ccn(C)n1.
What is the InChIKey of N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
The InChIKey is PEZAOZDZXLEDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7/c1-31(14-16-10-24(25,26)11-16)23-20(21-7-8-32(2)30-21)13-27-22(29-23)18-6-4-5-17(9-18)19-12-28-33(3)15-19/h4-9,12-13,15-16H,10-11,14H2,1-3H3.
What are the key properties of N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine?
N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine has a molecular weight of 449.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-difluorocyclobutyl)methyl]-N-methyl-5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 121357841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).