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

C20H20F2N6O2 — CID 175990957

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(C)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C20H20F2N6O2/c1-11-5-13(9-23-8-11)14-6-18(28-19(27-14)20(3,21)22)26-15-7-17(25-12(2)29)24-10-16(15)30-4/h5-10H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyGCCWTAXOUAYVEX-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.06
Rot. Bonds6

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

N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (PubChem CID 175990957) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
PubChem CID175990957
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide
SMILESCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(C)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C20H20F2N6O2/c1-11-5-13(9-23-8-11)14-6-18(28-19(27-14)20(3,21)22)26-15-7-17(25-12(2)29)24-10-16(15)30-4/h5-10H,1-4H3,(H2,24,25,26,27,28,29)
InChIKeyGCCWTAXOUAYVEX-UHFFFAOYSA-N
XLogP4.06
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.06
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-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide (CID 175990957) is N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is COc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(C)c2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
The InChIKey is GCCWTAXOUAYVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-11-5-13(9-23-8-11)14-6-18(28-19(27-14)20(3,21)22)26-15-7-17(25-12(2)29)24-10-16(15)30-4/h5-10H,1-4H3,(H2,24,25,26,27,28,29).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide has a molecular weight of 414.42 g/mol, XLogP of 4.06, 6 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-(5-methyl-3-pyridinyl)pyrimidin-4-yl]amino]-5-methoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 175990957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).