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

C20H20N6O2S — CID 135129343

IUPAC3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccncc3)n2)sn1
InChIInChI=1S/C20H20N6O2S/c1-13-12-17(29-25-13)23-20-22-16-4-9-26(14-2-7-21-8-3-14)18(16)19(24-20)28-15-5-10-27-11-6-15/h2-4,7-9,12,15H,5-6,10-11H2,1H3,(H,22,23,24)
InChIKeyDDUTYPVIBKMFPV-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.88
Rot. Bonds5

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

3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129343) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129343
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccncc3)n2)sn1
InChIInChI=1S/C20H20N6O2S/c1-13-12-17(29-25-13)23-20-22-16-4-9-26(14-2-7-21-8-3-14)18(16)19(24-20)28-15-5-10-27-11-6-15/h2-4,7-9,12,15H,5-6,10-11H2,1H3,(H,22,23,24)
InChIKeyDDUTYPVIBKMFPV-UHFFFAOYSA-N
XLogP3.88
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129343) is 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-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-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccncc3)n2)sn1.
What is the InChIKey of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is DDUTYPVIBKMFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-12-17(29-25-13)23-20-22-16-4-9-26(14-2-7-21-8-3-14)18(16)19(24-20)28-15-5-10-27-11-6-15/h2-4,7-9,12,15H,5-6,10-11H2,1H3,(H,22,23,24).
What are the key properties of 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 408.49 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(oxan-4-yloxy)-5-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).