3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol

C29H28F3N7O2 — CID 143051028

IUPAC3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(C(F)(F)F)cc1NCNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C29H28F3N7O2/c30-29(31,32)22-5-6-26(41-14-2-13-40)24(16-22)37-19-36-23-4-1-3-21(15-23)25-18-39-12-11-34-28(39)27(38-25)35-17-20-7-9-33-10-8-20/h1,3-12,15-16,18,36-37,40H,2,13-14,17,19H2,(H,35,38)
InChIKeyZCWZIIAKEGOHMW-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.66
Rot. Bonds12

About 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol

3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol (PubChem CID 143051028) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol
PubChem CID143051028
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(C(F)(F)F)cc1NCNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1
InChIInChI=1S/C29H28F3N7O2/c30-29(31,32)22-5-6-26(41-14-2-13-40)24(16-22)37-19-36-23-4-1-3-21(15-23)25-18-39-12-11-34-28(39)27(38-25)35-17-20-7-9-33-10-8-20/h1,3-12,15-16,18,36-37,40H,2,13-14,17,19H2,(H,35,38)
InChIKeyZCWZIIAKEGOHMW-UHFFFAOYSA-N
XLogP5.66
TPSA108.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol?
The IUPAC name of 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol (CID 143051028) is 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol is OCCCOc1ccc(C(F)(F)F)cc1NCNc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1.
What is the InChIKey of 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol?
The InChIKey is ZCWZIIAKEGOHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c30-29(31,32)22-5-6-26(41-14-2-13-40)24(16-22)37-19-36-23-4-1-3-21(15-23)25-18-39-12-11-34-28(39)27(38-25)35-17-20-7-9-33-10-8-20/h1,3-12,15-16,18,36-37,40H,2,13-14,17,19H2,(H,35,38).
What are the key properties of 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol?
3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol has a molecular weight of 563.58 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[3-[8-(pyridin-4-ylmethylamino)imidazo[1,2-a]pyrazin-6-yl]anilino]methylamino]-4-(trifluoromethyl)phenoxy]propan-1-ol is sourced from PubChem (CID 143051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).