4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

C20H23F3N8O2 — CID 25103039

IUPAC4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCOCC(Nc1nc(Nc2cc(C)[nH]n2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
InChIInChI=1S/C20H23F3N8O2/c1-11-7-15(30-29-11)26-20-27-18(16(23)19(28-20)31-3-5-33-6-4-31)25-14(10-32-2)17-13(22)8-12(21)9-24-17/h7-9,14H,3-6,10H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyGGGXQBCHJIKLLX-UHFFFAOYSA-N
MW464.45 g/mol
LogP2.70
Rot. Bonds8

About 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine

4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (PubChem CID 25103039) has the molecular formula C20H23F3N8O2 and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
PubChem CID25103039
Molecular FormulaC20H23F3N8O2
Molecular Weight464.45 g/mol
Exact Mass464.19
IUPAC Name4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
SMILESCOCC(Nc1nc(Nc2cc(C)[nH]n2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F
InChIInChI=1S/C20H23F3N8O2/c1-11-7-15(30-29-11)26-20-27-18(16(23)19(28-20)31-3-5-33-6-4-31)25-14(10-32-2)17-13(22)8-12(21)9-24-17/h7-9,14H,3-6,10H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyGGGXQBCHJIKLLX-UHFFFAOYSA-N
XLogP2.70
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine (CID 25103039) is 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is COCC(Nc1nc(Nc2cc(C)[nH]n2)nc(N2CCOCC2)c1F)c1ncc(F)cc1F.
What is the InChIKey of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
The InChIKey is GGGXQBCHJIKLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O2/c1-11-7-15(30-29-11)26-20-27-18(16(23)19(28-20)31-3-5-33-6-4-31)25-14(10-32-2)17-13(22)8-12(21)9-24-17/h7-9,14H,3-6,10H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine?
4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine has a molecular weight of 464.45 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-2-N-(5-methyl-1H-pyrazol-3-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 25103039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).