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

C28H34N10O3 — CID 121408971

IUPAC4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-cyclobutyl-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NC5CCC5)n4)CC3)c2)c1
InChIInChI=1S/C28H34N10O3/c1-37-13-21(32-17-37)19-11-22(23(30)31-12-19)40-14-18-5-9-38(10-6-18)26-34-24(25(39)33-20-3-2-4-20)35-27(36-26)41-16-28(15-29)7-8-28/h11-13,17-18,20H,2-10,14,16H2,1H3,(H2,30,31)(H,33,39)
InChIKeyDWKFYCCPOGIHCY-UHFFFAOYSA-N
MW558.65 g/mol
LogP2.51
Rot. Bonds10

About 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-cyclobutyl-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-cyclobutyl-1,3,5-triazine-2-carboxamide (PubChem CID 121408971) has the molecular formula C28H34N10O3 and a molecular weight of 558.65 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-cyclobutyl-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-cyclobutyl-1,3,5-triazine-2-carboxamide
PubChem CID121408971
Molecular FormulaC28H34N10O3
Molecular Weight558.65 g/mol
Exact Mass558.28
IUPAC Name4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-cyclobutyl-1,3,5-triazine-2-carboxamide
SMILESCn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NC5CCC5)n4)CC3)c2)c1
InChIInChI=1S/C28H34N10O3/c1-37-13-21(32-17-37)19-11-22(23(30)31-12-19)40-14-18-5-9-38(10-6-18)26-34-24(25(39)33-20-3-2-4-20)35-27(36-26)41-16-28(15-29)7-8-28/h11-13,17-18,20H,2-10,14,16H2,1H3,(H2,30,31)(H,33,39)
InChIKeyDWKFYCCPOGIHCY-UHFFFAOYSA-N
XLogP2.51
TPSA169.99 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 52.51
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-cyclobutyl-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-cyclobutyl-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-cyclobutyl-1,3,5-triazine-2-carboxamide (CID 121408971) is 4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-[(1-cyanocyclopropyl)methoxy]-N-cyclobutyl-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-cyclobutyl-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-cyclobutyl-1,3,5-triazine-2-carboxamide is Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)NC5CCC5)n4)CC3)c2)c1.
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-cyclobutyl-1,3,5-triazine-2-carboxamide?
The InChIKey is DWKFYCCPOGIHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O3/c1-37-13-21(32-17-37)19-11-22(23(30)31-12-19)40-14-18-5-9-38(10-6-18)26-34-24(25(39)33-20-3-2-4-20)35-27(36-26)41-16-28(15-29)7-8-28/h11-13,17-18,20H,2-10,14,16H2,1H3,(H2,30,31)(H,33,39).
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-cyclobutyl-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-cyclobutyl-1,3,5-triazine-2-carboxamide has a molecular weight of 558.65 g/mol, XLogP of 2.51, 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-[(1-cyanocyclopropyl)methoxy]-N-cyclobutyl-1,3,5-triazine-2-carboxamide is sourced from PubChem (CID 121408971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).