4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide

C28H34F2N10O3 — CID 121409058

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide
SMILESCC(NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(F)F
InChIInChI=1S/C28H34F2N10O3/c1-17(27(2,29)30)35-24(41)23-36-25(38-26(37-23)43-15-28(14-31)6-7-28)40-8-4-18(5-9-40)13-42-21-10-19(11-33-22(21)32)20-12-39(3)16-34-20/h10-12,16-18H,4-9,13,15H2,1-3H3,(H2,32,33)(H,35,41)
InChIKeyJMOSFXPBLWUCMR-UHFFFAOYSA-N
MW596.64 g/mol
LogP3.00
Rot. Bonds11

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide (PubChem CID 121409058) has the molecular formula C28H34F2N10O3 and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide
PubChem CID121409058
Molecular FormulaC28H34F2N10O3
Molecular Weight596.64 g/mol
Exact Mass596.28
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide
SMILESCC(NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(F)F
InChIInChI=1S/C28H34F2N10O3/c1-17(27(2,29)30)35-24(41)23-36-25(38-26(37-23)43-15-28(14-31)6-7-28)40-8-4-18(5-9-40)13-42-21-10-19(11-33-22(21)32)20-12-39(3)16-34-20/h10-12,16-18H,4-9,13,15H2,1-3H3,(H2,32,33)(H,35,41)
InChIKeyJMOSFXPBLWUCMR-UHFFFAOYSA-N
XLogP3.00
TPSA169.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide?
The IUPAC name of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide (CID 121409058) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide.
What is the SMILES notation for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide?
The canonical SMILES for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide is CC(NC(=O)c1nc(OCC2(C#N)CC2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(C)(F)F.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide?
The InChIKey is JMOSFXPBLWUCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N10O3/c1-17(27(2,29)30)35-24(41)23-36-25(38-26(37-23)43-15-28(14-31)6-7-28)40-8-4-18(5-9-40)13-42-21-10-19(11-33-22(21)32)20-12-39(3)16-34-20/h10-12,16-18H,4-9,13,15H2,1-3H3,(H2,32,33)(H,35,41).
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 3.00, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-(3,3-difluorobutan-2-yl)-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).