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

C28H36N10O3 — CID 121409487

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC(C)(C)C)n4)CC3)c2)c1
InChIInChI=1S/C28H36N10O3/c1-28(2,3)36-25(39)24-33-26(35-27(34-24)41-15-20-9-18(20)11-29)38-7-5-17(6-8-38)14-40-22-10-19(12-31-23(22)30)21-13-37(4)16-32-21/h10,12-13,16-18,20H,5-9,14-15H2,1-4H3,(H2,30,31)(H,36,39)/t18-,20+/m0/s1
InChIKeyPIZWGMMZNYMFCB-AZUAARDMSA-N
MW560.66 g/mol
LogP2.61
Rot. Bonds9

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

4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide (PubChem CID 121409487) has the molecular formula C28H36N10O3 and a molecular weight of 560.66 g/mol. Its IUPAC name is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide
PubChem CID121409487
Molecular FormulaC28H36N10O3
Molecular Weight560.66 g/mol
Exact Mass560.30
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC(C)(C)C)n4)CC3)c2)c1
InChIInChI=1S/C28H36N10O3/c1-28(2,3)36-25(39)24-33-26(35-27(34-24)41-15-20-9-18(20)11-29)38-7-5-17(6-8-38)14-40-22-10-19(12-31-23(22)30)21-13-37(4)16-32-21/h10,12-13,16-18,20H,5-9,14-15H2,1-4H3,(H2,30,31)(H,36,39)/t18-,20+/m0/s1
InChIKeyPIZWGMMZNYMFCB-AZUAARDMSA-N
XLogP2.61
TPSA169.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-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]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-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]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide (CID 121409487) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-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]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-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]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide is Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OC[C@H]5C[C@H]5C#N)nc(C(=O)NC(C)(C)C)n4)CC3)c2)c1.
What is the InChIKey of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide?
The InChIKey is PIZWGMMZNYMFCB-AZUAARDMSA-N. The full InChI is InChI=1S/C28H36N10O3/c1-28(2,3)36-25(39)24-33-26(35-27(34-24)41-15-20-9-18(20)11-29)38-7-5-17(6-8-38)14-40-22-10-19(12-31-23(22)30)21-13-37(4)16-32-21/h10,12-13,16-18,20H,5-9,14-15H2,1-4H3,(H2,30,31)(H,36,39)/t18-,20+/m0/s1.
What are the key properties of 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide?
4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide has a molecular weight of 560.66 g/mol, XLogP of 2.61, 9 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]-N-tert-butyl-6-[[(1S,2R)-2-cyanocyclopropyl]methoxy]-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121409487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).