2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

C18H21F2N9O — CID 67017235

IUPAC2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOC1CN(c2nc(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cc3F)n2)C1
InChIInChI=1S/C18H21F2N9O/c1-10(15-13(20)4-11(19)5-21-15)23-16-25-17(24-14-8-28(2)9-22-14)27-18(26-16)29-6-12(7-29)30-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMWSZNERUXZCCHP-UHFFFAOYSA-N
MW417.42 g/mol
LogP2.03
Rot. Bonds7

About 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine

2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 67017235) has the molecular formula C18H21F2N9O and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID67017235
Molecular FormulaC18H21F2N9O
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Name2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCOC1CN(c2nc(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cc3F)n2)C1
InChIInChI=1S/C18H21F2N9O/c1-10(15-13(20)4-11(19)5-21-15)23-16-25-17(24-14-8-28(2)9-22-14)27-18(26-16)29-6-12(7-29)30-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyMWSZNERUXZCCHP-UHFFFAOYSA-N
XLogP2.03
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 67300476
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(5-methyl-1H-pyrazol-3-yl)-1,3,5-triazine-2,4-diamine
CID 71030528
2-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-4-N-(1-methylimidazol-4-yl)-6-(2-methylmorpholin-4-yl)-1,3,5-triazine-2,4-diamine
CID 67300318
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrido[2,3-d]pyrimidine-2,4-diamine
CID 70900712
2-N-[1-(4-fluorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 67017276
2-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-5-fluoro-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-ylpyrimidine-2,4-diamine
CID 46175641
2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 44548233
6-chloro-2-N-[(1S)-1-(4-chlorophenyl)ethyl]-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 86656030
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-7-methoxy-4-N-(1-methylimidazol-4-yl)quinazoline-2,4-diamine
CID 45275469
4-chloro-N-[(1R)-1-(3,5-difluoro-2-pyridinyl)-2-methoxyethyl]-6-[(1-methylimidazol-4-yl)methyl]-1,3,5-triazin-2-amine
CID 58367423
2-N-[(1R)-1-(5-fluoropyrimidin-2-yl)ethyl]-5-methoxy-4-N-(1-methylimidazol-4-yl)pyrimidine-2,4-diamine
CID 46175459
4-chloro-N-[(1S)-1-(3,5-difluoro-2-pyridinyl)ethyl]-5-fluoro-6-morpholin-4-ylpyrimidin-2-amine
CID 71615708

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine (CID 67017235) is 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is COC1CN(c2nc(Nc3cn(C)cn3)nc(NC(C)c3ncc(F)cc3F)n2)C1.
What is the InChIKey of 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is MWSZNERUXZCCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N9O/c1-10(15-13(20)4-11(19)5-21-15)23-16-25-17(24-14-8-28(2)9-22-14)27-18(26-16)29-6-12(7-29)30-3/h4-5,8-10,12H,6-7H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine?
2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 417.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(3,5-difluoro-2-pyridinyl)ethyl]-6-(3-methoxyazetidin-1-yl)-4-N-(1-methylimidazol-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 67017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).