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

C21H22N6O3S — CID 135129176

IUPACN-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)ccn1
InChIInChI=1S/C21H22N6O3S/c1-13-11-18(31-26-13)24-21-23-16-4-8-27(14-3-7-22-17(12-14)28-2)19(16)20(25-21)30-15-5-9-29-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyACSBNTXUVLAOBH-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.89
Rot. Bonds6

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

N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129176) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129176
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)ccn1
InChIInChI=1S/C21H22N6O3S/c1-13-11-18(31-26-13)24-21-23-16-4-8-27(14-3-7-22-17(12-14)28-2)19(16)20(25-21)30-15-5-9-29-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,23,24,25)
InChIKeyACSBNTXUVLAOBH-UHFFFAOYSA-N
XLogP3.89
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-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 N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The IUPAC name of N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129176) is N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.
What is the SMILES notation for N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The canonical SMILES for N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COc1cc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)ccn1.
What is the InChIKey of N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is ACSBNTXUVLAOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-11-18(31-26-13)24-21-23-16-4-8-27(14-3-7-22-17(12-14)28-2)19(16)20(25-21)30-15-5-9-29-10-6-15/h3-4,7-8,11-12,15H,5-6,9-10H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine has a molecular weight of 438.51 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-methoxy-4-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).