3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine

C19H19N7O2S — CID 135129193

IUPAC3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cncnc3)n2)sn1
InChIInChI=1S/C19H19N7O2S/c1-12-8-16(29-25-12)23-19-22-15-2-5-26(13-9-20-11-21-10-13)17(15)18(24-19)28-14-3-6-27-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,22,23,24)
InChIKeyPTGGIIZHHPSGIJ-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.28
Rot. Bonds5

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

3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129193) has the molecular formula C19H19N7O2S and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129193
Molecular FormulaC19H19N7O2S
Molecular Weight409.48 g/mol
Exact Mass409.13
IUPAC Name3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cncnc3)n2)sn1
InChIInChI=1S/C19H19N7O2S/c1-12-8-16(29-25-12)23-19-22-15-2-5-26(13-9-20-11-21-10-13)17(15)18(24-19)28-14-3-6-27-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,22,23,24)
InChIKeyPTGGIIZHHPSGIJ-UHFFFAOYSA-N
XLogP3.28
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129193) is 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cncnc3)n2)sn1.
What is the InChIKey of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is PTGGIIZHHPSGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2S/c1-12-8-16(29-25-12)23-19-22-15-2-5-26(13-9-20-11-21-10-13)17(15)18(24-19)28-14-3-6-27-7-4-14/h2,5,8-11,14H,3-4,6-7H2,1H3,(H,22,23,24).
What are the key properties of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 409.48 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(oxan-4-yloxy)-5-pyrimidin-5-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).