N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide

C21H22F2N6O2 — CID 175991003

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2ncccc2C)cn1
InChIInChI=1S/C21H22F2N6O2/c1-12-6-5-7-24-16(12)11-31-17-10-25-18(27-14(3)30)9-15(17)28-19-8-13(2)26-20(29-19)21(4,22)23/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyVEPLBFWLXAFDDM-UHFFFAOYSA-N
MW428.44 g/mol
LogP4.28
Rot. Bonds7

About N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide

N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide (PubChem CID 175991003) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide
PubChem CID175991003
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2ncccc2C)cn1
InChIInChI=1S/C21H22F2N6O2/c1-12-6-5-7-24-16(12)11-31-17-10-25-18(27-14(3)30)9-15(17)28-19-8-13(2)26-20(29-19)21(4,22)23/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyVEPLBFWLXAFDDM-UHFFFAOYSA-N
XLogP4.28
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide (CID 175991003) is N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide is CC(=O)Nc1cc(Nc2cc(C)nc(C(C)(F)F)n2)c(OCc2ncccc2C)cn1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide?
The InChIKey is VEPLBFWLXAFDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c1-12-6-5-7-24-16(12)11-31-17-10-25-18(27-14(3)30)9-15(17)28-19-8-13(2)26-20(29-19)21(4,22)23/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide has a molecular weight of 428.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-methylpyrimidin-4-yl]amino]-5-[(3-methyl-2-pyridinyl)methoxy]-2-pyridinyl]acetamide is sourced from PubChem (CID 175991003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).