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

C20H22N6O3S2 — CID 157358482

IUPAC4-[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
SMILESCc1cc(Cc2nc(OC3CCS(=O)(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H22N6O3S2/c1-13-9-16(30-24-13)10-18-22-17-3-6-26(14-11-21-25(2)12-14)19(17)20(23-18)29-15-4-7-31(27,28)8-5-15/h3,6,9,11-12,15H,4-5,7-8,10H2,1-2H3
InChIKeyXZDLPVKVNFTCTA-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.47
Rot. Bonds5

About 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

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 (PubChem CID 157358482) has the molecular formula C20H22N6O3S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID157358482
Molecular FormulaC20H22N6O3S2
Molecular Weight458.57 g/mol
Exact Mass458.12
IUPAC Name4-[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
SMILESCc1cc(Cc2nc(OC3CCS(=O)(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C20H22N6O3S2/c1-13-9-16(30-24-13)10-18-22-17-3-6-26(14-11-21-25(2)12-14)19(17)20(23-18)29-15-4-7-31(27,28)8-5-15/h3,6,9,11-12,15H,4-5,7-8,10H2,1-2H3
InChIKeyXZDLPVKVNFTCTA-UHFFFAOYSA-N
XLogP2.47
TPSA104.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Cc2nc(OC3CCS(=O)(=O)CC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 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?
The InChIKey is XZDLPVKVNFTCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S2/c1-13-9-16(30-24-13)10-18-22-17-3-6-26(14-11-21-25(2)12-14)19(17)20(23-18)29-15-4-7-31(27,28)8-5-15/h3,6,9,11-12,15H,4-5,7-8,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 458.57 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157358482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).