4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

C27H34F3N9O4 — CID 121409238

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F
InChIInChI=1S/C27H34F3N9O4/c1-16(27(28,29)30)34-24(40)23-35-25(37-26(36-23)43-14-19-4-3-9-41-19)39-7-5-17(6-8-39)13-42-21-10-18(11-32-22(21)31)20-12-38(2)15-33-20/h10-12,15-17,19H,3-9,13-14H2,1-2H3,(H2,31,32)(H,34,40)/t16-,19+/m0/s1
InChIKeyRLEJZYABEVAEMT-QFBILLFUSA-N
MW605.62 g/mol
LogP2.78
Rot. Bonds10

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (PubChem CID 121409238) has the molecular formula C27H34F3N9O4 and a molecular weight of 605.62 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
PubChem CID121409238
Molecular FormulaC27H34F3N9O4
Molecular Weight605.62 g/mol
Exact Mass605.27
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide
SMILESC[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F
InChIInChI=1S/C27H34F3N9O4/c1-16(27(28,29)30)34-24(40)23-35-25(37-26(36-23)43-14-19-4-3-9-41-19)39-7-5-17(6-8-39)13-42-21-10-18(11-32-22(21)31)20-12-38(2)15-33-20/h10-12,15-17,19H,3-9,13-14H2,1-2H3,(H2,31,32)(H,34,40)/t16-,19+/m0/s1
InChIKeyRLEJZYABEVAEMT-QFBILLFUSA-N
XLogP2.78
TPSA155.43 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 52.78
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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide (CID 121409238) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is C[C@H](NC(=O)c1nc(OC[C@H]2CCCO2)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1)C(F)(F)F.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
The InChIKey is RLEJZYABEVAEMT-QFBILLFUSA-N. The full InChI is InChI=1S/C27H34F3N9O4/c1-16(27(28,29)30)34-24(40)23-35-25(37-26(36-23)43-14-19-4-3-9-41-19)39-7-5-17(6-8-39)13-42-21-10-18(11-32-22(21)31)20-12-38(2)15-33-20/h10-12,15-17,19H,3-9,13-14H2,1-2H3,(H2,31,32)(H,34,40)/t16-,19+/m0/s1.
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 2.78, 10 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-[[(2R)-oxolan-2-yl]methoxy]-N-[(2S)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).