4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

C24H26F2N10 — CID 177157296

IUPAC4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCN(CC(F)F)C1CN(c2ccc(-c3nc(Nc4ccc(-c5ccnc(N)n5)cc4)n(C)n3)cn2)C1
InChIInChI=1S/C24H26F2N10/c1-34(14-20(25)26)18-12-36(13-18)21-8-5-16(11-29-21)22-32-24(35(2)33-22)30-17-6-3-15(4-7-17)19-9-10-28-23(27)31-19/h3-11,18,20H,12-14H2,1-2H3,(H2,27,28,31)(H,30,32,33)
InChIKeySLFGOYSKGFBEPN-UHFFFAOYSA-N
MW492.54 g/mol
LogP3.05
Rot. Bonds8

About 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine

4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (PubChem CID 177157296) has the molecular formula C24H26F2N10 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
PubChem CID177157296
Molecular FormulaC24H26F2N10
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC Name4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine
SMILESCN(CC(F)F)C1CN(c2ccc(-c3nc(Nc4ccc(-c5ccnc(N)n5)cc4)n(C)n3)cn2)C1
InChIInChI=1S/C24H26F2N10/c1-34(14-20(25)26)18-12-36(13-18)21-8-5-16(11-29-21)22-32-24(35(2)33-22)30-17-6-3-15(4-7-17)19-9-10-28-23(27)31-19/h3-11,18,20H,12-14H2,1-2H3,(H2,27,28,31)(H,30,32,33)
InChIKeySLFGOYSKGFBEPN-UHFFFAOYSA-N
XLogP3.05
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine (CID 177157296) is 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is CN(CC(F)F)C1CN(c2ccc(-c3nc(Nc4ccc(-c5ccnc(N)n5)cc4)n(C)n3)cn2)C1.
What is the InChIKey of 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
The InChIKey is SLFGOYSKGFBEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N10/c1-34(14-20(25)26)18-12-36(13-18)21-8-5-16(11-29-21)22-32-24(35(2)33-22)30-17-6-3-15(4-7-17)19-9-10-28-23(27)31-19/h3-11,18,20H,12-14H2,1-2H3,(H2,27,28,31)(H,30,32,33).
What are the key properties of 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine?
4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine has a molecular weight of 492.54 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-[6-[3-[2,2-difluoroethyl(methyl)amino]azetidin-1-yl]-3-pyridinyl]-2-methyl-1,2,4-triazol-3-yl]amino]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 177157296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).