4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C15H15N7OS — CID 118335008

IUPAC4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4cscn4)c23)no1
InChIInChI=1S/C15H15N7OS/c1-9-4-10(21-23-9)5-17-14-13-12(19-15(16)20-14)2-3-22(13)6-11-7-24-8-18-11/h2-4,7-8H,5-6H2,1H3,(H3,16,17,19,20)
InChIKeySDBGZVQNKDTCSX-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.43
Rot. Bonds5

About 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118335008) has the molecular formula C15H15N7OS and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118335008
Molecular FormulaC15H15N7OS
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(CNc2nc(N)nc3ccn(Cc4cscn4)c23)no1
InChIInChI=1S/C15H15N7OS/c1-9-4-10(21-23-9)5-17-14-13-12(19-15(16)20-14)2-3-22(13)6-11-7-24-8-18-11/h2-4,7-8H,5-6H2,1H3,(H3,16,17,19,20)
InChIKeySDBGZVQNKDTCSX-UHFFFAOYSA-N
XLogP2.43
TPSA107.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118335008) is 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3ccn(Cc4cscn4)c23)no1.
What is the InChIKey of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is SDBGZVQNKDTCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N7OS/c1-9-4-10(21-23-9)5-17-14-13-12(19-15(16)20-14)2-3-22(13)6-11-7-24-8-18-11/h2-4,7-8H,5-6H2,1H3,(H3,16,17,19,20).
What are the key properties of 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 341.40 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118335008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).