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

C19H21N7OS2 — CID 135129260

IUPAC3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCSCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H21N7OS2/c1-12-9-16(29-24-12)22-19-21-15-3-6-26(13-10-20-25(2)11-13)17(15)18(23-19)27-14-4-7-28-8-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyGSYRZBUJEAKDKC-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.94
Rot. Bonds5

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

3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129260) has the molecular formula C19H21N7OS2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-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-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129260
Molecular FormulaC19H21N7OS2
Molecular Weight427.56 g/mol
Exact Mass427.12
IUPAC Name3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCSCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1
InChIInChI=1S/C19H21N7OS2/c1-12-9-16(29-24-12)22-19-21-15-3-6-26(13-10-20-25(2)11-13)17(15)18(23-19)27-14-4-7-28-8-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,21,22,23)
InChIKeyGSYRZBUJEAKDKC-UHFFFAOYSA-N
XLogP3.94
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.94
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-(thian-4-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-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129260) is 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-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-(thian-4-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-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCSCC3)c3c(ccn3-c3cnn(C)c3)n2)sn1.
What is the InChIKey of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is GSYRZBUJEAKDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS2/c1-12-9-16(29-24-12)22-19-21-15-3-6-26(13-10-20-25(2)11-13)17(15)18(23-19)27-14-4-7-28-8-5-14/h3,6,9-11,14H,4-5,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[5-(1-methylpyrazol-4-yl)-4-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 427.56 g/mol, XLogP of 3.94, 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-(thian-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).