3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole

C20H20N6O2S — CID 157400629

IUPAC3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole
SMILESCc1cc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3ccnnc3)n2)sn1
InChIInChI=1S/C20H20N6O2S/c1-13-10-16(29-25-13)11-18-23-17-3-7-26(14-2-6-21-22-12-14)19(17)20(24-18)28-15-4-8-27-9-5-15/h2-3,6-7,10,12,15H,4-5,8-9,11H2,1H3
InChIKeyBNCOQTYIINZTND-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.12
Rot. Bonds5

About 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole

3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole (PubChem CID 157400629) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole.

Molecular Properties

Compound Name3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole
PubChem CID157400629
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole
SMILESCc1cc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3ccnnc3)n2)sn1
InChIInChI=1S/C20H20N6O2S/c1-13-10-16(29-25-13)11-18-23-17-3-7-26(14-2-6-21-22-12-14)19(17)20(24-18)28-15-4-8-27-9-5-15/h2-3,6-7,10,12,15H,4-5,8-9,11H2,1H3
InChIKeyBNCOQTYIINZTND-UHFFFAOYSA-N
XLogP3.12
TPSA87.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole with MolForge

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Related Compounds

5-[[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methyl-1,2-thiazole
CID 161357515
4-[5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-yl]oxythiane 1,1-dioxide
CID 157358482
3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
CID 135129144
N-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
CID 135129219
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-2-(thiophen-2-ylmethyl)pyrrolo[3,2-d]pyrimidine
CID 159454780
N-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-2-[(3-methyl-1,2-thiazol-5-yl)methyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 157097057
5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]-N-[(3R)-oxolan-3-yl]thiophene-3-carboxamide
CID 158668814
N-methyl-5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-amine
CID 145257094
5-(1-methylpyrazol-4-yl)-2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 135129117
3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]-1,2-oxazol-5-amine
CID 135129317
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-phenylpyrrolo[3,2-d]pyrimidin-2-amine
CID 135129166
N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
CID 158201684

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole?
The IUPAC name of 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole (CID 157400629) is 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole.
What is the SMILES notation for 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole?
The canonical SMILES for 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole is Cc1cc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3ccnnc3)n2)sn1.
What is the InChIKey of 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole?
The InChIKey is BNCOQTYIINZTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-10-16(29-25-13)11-18-23-17-3-7-26(14-2-6-21-22-12-14)19(17)20(24-18)28-15-4-8-27-9-5-15/h2-3,6-7,10,12,15H,4-5,8-9,11H2,1H3.
What are the key properties of 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole?
3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole has a molecular weight of 408.49 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-(oxan-4-yloxy)-5-pyridazin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]methyl]-1,2-thiazole is sourced from PubChem (CID 157400629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).