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

C21H22F2N6O3 — CID 175990874

IUPACN-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
SMILESCCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(OC)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H22F2N6O3/c1-5-32-17-11-25-18(26-12(2)30)8-16(17)27-19-7-15(28-20(29-19)21(3,22)23)13-6-14(31-4)10-24-9-13/h6-11H,5H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyNUAQNEAXSRZJMX-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.15
Rot. Bonds8

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

N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide (PubChem CID 175990874) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
PubChem CID175990874
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC NameN-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide
SMILESCCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(OC)c2)nc(C(C)(F)F)n1
InChIInChI=1S/C21H22F2N6O3/c1-5-32-17-11-25-18(26-12(2)30)8-16(17)27-19-7-15(28-20(29-19)21(3,22)23)13-6-14(31-4)10-24-9-13/h6-11H,5H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyNUAQNEAXSRZJMX-UHFFFAOYSA-N
XLogP4.15
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide (CID 175990874) is N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide is CCOc1cnc(NC(C)=O)cc1Nc1cc(-c2cncc(OC)c2)nc(C(C)(F)F)n1.
What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide?
The InChIKey is NUAQNEAXSRZJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-5-32-17-11-25-18(26-12(2)30)8-16(17)27-19-7-15(28-20(29-19)21(3,22)23)13-6-14(31-4)10-24-9-13/h6-11H,5H2,1-4H3,(H2,25,26,27,28,29,30).
What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide?
N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide has a molecular weight of 444.44 g/mol, XLogP of 4.15, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,1-difluoroethyl)-6-(5-methoxy-3-pyridinyl)pyrimidin-4-yl]amino]-5-ethoxy-2-pyridinyl]acetamide is sourced from PubChem (CID 175990874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).