2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

C21H21F2N7S — CID 166462633

IUPAC2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCc4ccc(F)cc4F)C3)n2)sn1
InChIInChI=1S/C21H21F2N7S/c1-13-9-25-20(27-18-7-14(2)29-31-18)28-19(13)30-11-21(12-30,5-6-24)26-10-15-3-4-16(22)8-17(15)23/h3-4,7-9,26H,5,10-12H2,1-2H3,(H,25,27,28)
InChIKeyHMLKXDWLBKVRNI-UHFFFAOYSA-N
MW441.51 g/mol
LogP3.83
Rot. Bonds7

About 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile

2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (PubChem CID 166462633) has the molecular formula C21H21F2N7S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
PubChem CID166462633
Molecular FormulaC21H21F2N7S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC Name2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile
SMILESCc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCc4ccc(F)cc4F)C3)n2)sn1
InChIInChI=1S/C21H21F2N7S/c1-13-9-25-20(27-18-7-14(2)29-31-18)28-19(13)30-11-21(12-30,5-6-24)26-10-15-3-4-16(22)8-17(15)23/h3-4,7-9,26H,5,10-12H2,1-2H3,(H,25,27,28)
InChIKeyHMLKXDWLBKVRNI-UHFFFAOYSA-N
XLogP3.83
TPSA89.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile (CID 166462633) is 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(NCc4ccc(F)cc4F)C3)n2)sn1.
What is the InChIKey of 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
The InChIKey is HMLKXDWLBKVRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N7S/c1-13-9-25-20(27-18-7-14(2)29-31-18)28-19(13)30-11-21(12-30,5-6-24)26-10-15-3-4-16(22)8-17(15)23/h3-4,7-9,26H,5,10-12H2,1-2H3,(H,25,27,28).
What are the key properties of 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile?
2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile has a molecular weight of 441.51 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-difluorophenyl)methylamino]-1-[5-methyl-2-[(3-methyl-1,2-thiazol-5-yl)amino]pyrimidin-4-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 166462633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).