4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine

C32H31ClN4O4 — CID 91333885

IUPAC4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
SMILESCC1(OCc2ccccc2)C(c2cnc3c(Cl)ncnn23)OC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H31ClN4O4/c1-32(40-20-25-15-9-4-10-16-25)28(26-17-34-31-30(33)35-22-36-37(26)31)41-27(21-38-18-23-11-5-2-6-12-23)29(32)39-19-24-13-7-3-8-14-24/h2-17,22,27-29H,18-21H2,1H3
InChIKeyONPVMWTZCVGRSS-UHFFFAOYSA-N
MW571.08 g/mol
LogP6.00
Rot. Bonds11

About 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine

4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine (PubChem CID 91333885) has the molecular formula C32H31ClN4O4 and a molecular weight of 571.08 g/mol. Its IUPAC name is 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine.

Molecular Properties

Compound Name4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
PubChem CID91333885
Molecular FormulaC32H31ClN4O4
Molecular Weight571.08 g/mol
Exact Mass570.20
IUPAC Name4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
SMILESCC1(OCc2ccccc2)C(c2cnc3c(Cl)ncnn23)OC(COCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C32H31ClN4O4/c1-32(40-20-25-15-9-4-10-16-25)28(26-17-34-31-30(33)35-22-36-37(26)31)41-27(21-38-18-23-11-5-2-6-12-23)29(32)39-19-24-13-7-3-8-14-24/h2-17,22,27-29H,18-21H2,1H3
InChIKeyONPVMWTZCVGRSS-UHFFFAOYSA-N
XLogP6.00
TPSA80.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.08
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2S,3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol;methane;7-[(3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 157239005
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine-2,4-diamine
CID 58013237
7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-2-methylsulfanylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 58013249
2-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraene
CID 135979777
4-chloro-7-[(2R,5S)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine
CID 144588953
(2R,3S,4R,5R)-2,3-dimethyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane
CID 58759413
2,4-dichloro-7-[(2S,3S,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]quinazoline
CID 155231821
(2S,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 118108846
(4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 163445838
4-chloro-7-[(2R,3R,4R,5R)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]thieno[3,4-d]pyrimidin-2-amine
CID 59440389
7-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-N-cyclopentylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 142613244
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine?
The IUPAC name of 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine (CID 91333885) is 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine.
What is the SMILES notation for 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine?
The canonical SMILES for 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine is CC1(OCc2ccccc2)C(c2cnc3c(Cl)ncnn23)OC(COCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine?
The InChIKey is ONPVMWTZCVGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN4O4/c1-32(40-20-25-15-9-4-10-16-25)28(26-17-34-31-30(33)35-22-36-37(26)31)41-27(21-38-18-23-11-5-2-6-12-23)29(32)39-19-24-13-7-3-8-14-24/h2-17,22,27-29H,18-21H2,1H3.
What are the key properties of 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine?
4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine has a molecular weight of 571.08 g/mol, XLogP of 6.00, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]imidazo[2,1-f][1,2,4]triazine is sourced from PubChem (CID 91333885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).