[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C21H25N5O4 — CID 123901204

IUPAC[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCc1cccc(CNc2ncnn3c(C4OC(CO)C5OC(C)(C)OC45)cnc23)c1
InChIInChI=1S/C21H25N5O4/c1-12-5-4-6-13(7-12)8-22-19-20-23-9-14(26(20)25-11-24-19)16-18-17(15(10-27)28-16)29-21(2,3)30-18/h4-7,9,11,15-18,27H,8,10H2,1-3H3,(H,22,24,25)
InChIKeyFWDIUHYBRGJDTC-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.00
Rot. Bonds5

About [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 123901204) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID123901204
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCc1cccc(CNc2ncnn3c(C4OC(CO)C5OC(C)(C)OC45)cnc23)c1
InChIInChI=1S/C21H25N5O4/c1-12-5-4-6-13(7-12)8-22-19-20-23-9-14(26(20)25-11-24-19)16-18-17(15(10-27)28-16)29-21(2,3)30-18/h4-7,9,11,15-18,27H,8,10H2,1-3H3,(H,22,24,25)
InChIKeyFWDIUHYBRGJDTC-UHFFFAOYSA-N
XLogP2.00
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 123901204) is [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is Cc1cccc(CNc2ncnn3c(C4OC(CO)C5OC(C)(C)OC45)cnc23)c1.
What is the InChIKey of [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is FWDIUHYBRGJDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-5-4-6-13(7-12)8-22-19-20-23-9-14(26(20)25-11-24-19)16-18-17(15(10-27)28-16)29-21(2,3)30-18/h4-7,9,11,15-18,27H,8,10H2,1-3H3,(H,22,24,25).
What are the key properties of [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 411.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-4-[4-[(3-methylphenyl)methylamino]imidazo[2,1-f][1,2,4]triazin-7-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 123901204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).