(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone

C20H18F2N6O — CID 118298852

IUPAC(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone
SMILESCc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1
InChIInChI=1S/C20H18F2N6O/c1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17/h3-9H,10-11H2,1-2H3,(H,23,24,26,27)
InChIKeyWYDUURRGXYEKKV-UHFFFAOYSA-N
MW396.40 g/mol
LogP3.39
Rot. Bonds4

About (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone

(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone (PubChem CID 118298852) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone
PubChem CID118298852
Molecular FormulaC20H18F2N6O
Molecular Weight396.40 g/mol
Exact Mass396.15
IUPAC Name(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone
SMILESCc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1
InChIInChI=1S/C20H18F2N6O/c1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17/h3-9H,10-11H2,1-2H3,(H,23,24,26,27)
InChIKeyWYDUURRGXYEKKV-UHFFFAOYSA-N
XLogP3.39
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone (CID 118298852) is (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone is Cc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CC(F)(F)C4)c3)ccn2)n1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone?
The InChIKey is WYDUURRGXYEKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-12-16(19(29)28-10-20(21,22)11-28)7-15(9-25-12)14-3-5-24-18(8-14)27-17-4-6-23-13(2)26-17/h3-9H,10-11H2,1-2H3,(H,23,24,26,27).
What are the key properties of (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone?
(3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone has a molecular weight of 396.40 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-[2-methyl-5-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-3-pyridinyl]methanone is sourced from PubChem (CID 118298852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).