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

C26H33F2N9O3 — CID 121409511

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
SMILESCC(C)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H33F2N9O3/c1-15(2)32-23(38)22-33-24(35-25(34-22)40-13-18-9-26(18,27)28)37-6-4-16(5-7-37)12-39-20-8-17(10-30-21(20)29)19-11-36(3)14-31-19/h8,10-11,14-16,18H,4-7,9,12-13H2,1-3H3,(H2,29,30)(H,32,38)/t18-/m0/s1
InChIKeyLMVMJBMIYURVEH-SFHVURJKSA-N
MW557.61 g/mol
LogP2.72
Rot. Bonds10

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

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide (PubChem CID 121409511) has the molecular formula C26H33F2N9O3 and a molecular weight of 557.61 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
PubChem CID121409511
Molecular FormulaC26H33F2N9O3
Molecular Weight557.61 g/mol
Exact Mass557.27
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide
SMILESCC(C)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1
InChIInChI=1S/C26H33F2N9O3/c1-15(2)32-23(38)22-33-24(35-25(34-22)40-13-18-9-26(18,27)28)37-6-4-16(5-7-37)12-39-20-8-17(10-30-21(20)29)19-11-36(3)14-31-19/h8,10-11,14-16,18H,4-7,9,12-13H2,1-3H3,(H2,29,30)(H,32,38)/t18-/m0/s1
InChIKeyLMVMJBMIYURVEH-SFHVURJKSA-N
XLogP2.72
TPSA146.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide (CID 121409511) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide is CC(C)NC(=O)c1nc(OC[C@@H]2CC2(F)F)nc(N2CCC(COc3cc(-c4cn(C)cn4)cnc3N)CC2)n1.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
The InChIKey is LMVMJBMIYURVEH-SFHVURJKSA-N. The full InChI is InChI=1S/C26H33F2N9O3/c1-15(2)32-23(38)22-33-24(35-25(34-22)40-13-18-9-26(18,27)28)37-6-4-16(5-7-37)12-39-20-8-17(10-30-21(20)29)19-11-36(3)14-31-19/h8,10-11,14-16,18H,4-7,9,12-13H2,1-3H3,(H2,29,30)(H,32,38)/t18-/m0/s1.
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide has a molecular weight of 557.61 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 11 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-[[(1S)-2,2-difluorocyclopropyl]methoxy]-N-propan-2-yl-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).