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

C20H22N6O2S — CID 135129144

IUPAC3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1
InChIInChI=1S/C20H22N6O2S/c1-13-11-17(29-24-13)22-20-21-16-4-8-26(14-3-7-25(2)12-14)18(16)19(23-20)28-15-5-9-27-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,21,22,23)
InChIKeyDTKXFIAJGAWDNM-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.83
Rot. Bonds5

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

3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (PubChem CID 135129144) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
PubChem CID135129144
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine
SMILESCc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1
InChIInChI=1S/C20H22N6O2S/c1-13-11-17(29-24-13)22-20-21-16-4-8-26(14-3-7-25(2)12-14)18(16)19(23-20)28-15-5-9-27-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,21,22,23)
InChIKeyDTKXFIAJGAWDNM-UHFFFAOYSA-N
XLogP3.83
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine (CID 135129144) is 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-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-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is Cc1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3ccn(C)c3)n2)sn1.
What is the InChIKey of 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
The InChIKey is DTKXFIAJGAWDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-13-11-17(29-24-13)22-20-21-16-4-8-26(14-3-7-25(2)12-14)18(16)19(23-20)28-15-5-9-27-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,21,22,23).
What are the key properties of 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine?
3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine has a molecular weight of 410.50 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 135129144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).