1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

C27H30F2N10O3 — CID 121430132

About 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile

1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (PubChem CID 121430132) has the molecular formula C27H30F2N10O3 and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• PubChem CID: 121430132
• Molecular Formula: C27H30F2N10O3
• Molecular Weight: 580.60 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile
• SMILES: Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N5CC(F)(F)C5)n4)CC3)c2)c1
• InChI: InChI=1S/C27H30F2N10O3/c1-37-10-19(33-16-37)18-8-20(21(31)32-9-18)41-11-17-2-6-38(7-3-17)24-34-22(23(40)39-13-27(28,29)14-39)35-25(36-24)42-15-26(12-30)4-5-26/h8-10,16-17H,2-7,11,13-15H2,1H3,(H2,31,32)
• InChIKey: IGOZMYLOOHINBX-UHFFFAOYSA-N
• XLogP: 2.32
• TPSA: 161.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.60
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile (CID 121430132) is 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is Cn1cnc(-c2cnc(N)c(OCC3CCN(c4nc(OCC5(C#N)CC5)nc(C(=O)N5CC(F)(F)C5)n4)CC3)c2)c1.

What is the InChIKey of 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

The InChIKey is IGOZMYLOOHINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N10O3/c1-37-10-19(33-16-37)18-8-20(21(31)32-9-18)41-11-17-2-6-38(7-3-17)24-34-22(23(40)39-13-27(28,29)14-39)35-25(36-24)42-15-26(12-30)4-5-26/h8-10,16-17H,2-7,11,13-15H2,1H3,(H2,31,32).

What are the key properties of 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile?

1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile has a molecular weight of 580.60 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[4-[[2-amino-5-(1-methylimidazol-4-yl)-3-pyridinyl]oxymethyl]piperidin-1-yl]-6-(3,3-difluoroazetidine-1-carbonyl)-1,3,5-triazin-2-yl]oxymethyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 121430132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).