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

C21H22N6O3S — CID 135129219

IUPACN-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1cncc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)c1
InChIInChI=1S/C21H22N6O3S/c1-13-9-18(31-26-13)24-21-23-17-3-6-27(14-10-16(28-2)12-22-11-14)19(17)20(25-21)30-15-4-7-29-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,23,24,25)
InChIKeyXIXUNIQZATXTAL-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.89
Rot. Bonds6

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

N-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (PubChem CID 135129219) has the molecular formula C21H22N6O3S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
PubChem CID135129219
Molecular FormulaC21H22N6O3S
Molecular Weight438.51 g/mol
Exact Mass438.15
IUPAC NameN-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine
SMILESCOc1cncc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)c1
InChIInChI=1S/C21H22N6O3S/c1-13-9-18(31-26-13)24-21-23-17-3-6-27(14-10-16(28-2)12-22-11-14)19(17)20(25-21)30-15-4-7-29-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,23,24,25)
InChIKeyXIXUNIQZATXTAL-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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine (CID 135129219) is N-[5-(5-methoxy-3-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-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is COc1cncc(-n2ccc3nc(Nc4cc(C)ns4)nc(OC4CCOCC4)c32)c1.
What is the InChIKey of N-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
The InChIKey is XIXUNIQZATXTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3S/c1-13-9-18(31-26-13)24-21-23-17-3-6-27(14-10-16(28-2)12-22-11-14)19(17)20(25-21)30-15-4-7-29-8-5-15/h3,6,9-12,15H,4-5,7-8H2,1-2H3,(H,23,24,25).
What are the key properties of N-[5-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine?
N-[5-(5-methoxy-3-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-(5-methoxy-3-pyridinyl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]-3-methyl-1,2-thiazol-5-amine is sourced from PubChem (CID 135129219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).