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

C22H26N6O3S — CID 161357515

IUPAC5-[[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methyl-1,2-thiazole
SMILESCOCCn1cc(-n2ccc3nc(Cc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C22H26N6O3S/c1-15-11-18(32-26-15)12-20-24-19-3-6-28(16-13-23-27(14-16)7-10-29-2)21(19)22(25-20)31-17-4-8-30-9-5-17/h3,6,11,13-14,17H,4-5,7-10,12H2,1-2H3
InChIKeyXDVWYLBMHMLZGO-UHFFFAOYSA-N
MW454.56 g/mol
LogP3.18
Rot. Bonds8

About 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

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 (PubChem CID 161357515) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methyl-1,2-thiazole
PubChem CID161357515
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name5-[[5-[1-(2-methoxyethyl)pyrazol-4-yl]-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]-3-methyl-1,2-thiazole
SMILESCOCCn1cc(-n2ccc3nc(Cc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C22H26N6O3S/c1-15-11-18(32-26-15)12-20-24-19-3-6-28(16-13-23-27(14-16)7-10-29-2)21(19)22(25-20)31-17-4-8-30-9-5-17/h3,6,11,13-14,17H,4-5,7-10,12H2,1-2H3
InChIKeyXDVWYLBMHMLZGO-UHFFFAOYSA-N
XLogP3.18
TPSA89.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1cc(-n2ccc3nc(Cc4cc(C)ns4)nc(OC4CCOCC4)c32)cn1.
What is the InChIKey of 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?
The InChIKey is XDVWYLBMHMLZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3S/c1-15-11-18(32-26-15)12-20-24-19-3-6-28(16-13-23-27(14-16)7-10-29-2)21(19)22(25-20)31-17-4-8-30-9-5-17/h3,6,11,13-14,17H,4-5,7-10,12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 454.56 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161357515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).