3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

C17H17N7O2S — CID 135129195

IUPAC3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3COC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C17H17N7O2S/c1-10-5-14(27-22-10)20-17-19-13-3-4-24(11-6-18-23(2)7-11)15(13)16(21-17)26-12-8-25-9-12/h3-7,12H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyLIOGYNQRAVSDJP-UHFFFAOYSA-N
MW383.44 g/mol
LogP2.44
Rot. Bonds5

About 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129195) has the molecular formula C17H17N7O2S and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129195
Molecular FormulaC17H17N7O2S
Molecular Weight383.44 g/mol
Exact Mass383.12
IUPAC Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3COC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C17H17N7O2S/c1-10-5-14(27-22-10)20-17-19-13-3-4-24(11-6-18-23(2)7-11)15(13)16(21-17)26-12-8-25-9-12/h3-7,12H,8-9H2,1-2H3,(H,19,20,21)
InChIKeyLIOGYNQRAVSDJP-UHFFFAOYSA-N
XLogP2.44
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129195) is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3COC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is LIOGYNQRAVSDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N7O2S/c1-10-5-14(27-22-10)20-17-19-13-3-4-24(11-6-18-23(2)7-11)15(13)16(21-17)26-12-8-25-9-12/h3-7,12H,8-9H2,1-2H3,(H,19,20,21).
What are the key properties of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 383.44 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(oxetan-3-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).