2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C21H22N6OS — CID 154827135

IUPAC2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C21H22N6OS/c1-14-13-18(29-26-14)24-21-23-17-7-10-27(16-5-3-2-4-6-16)19(17)20(25-21)22-15-8-11-28-12-9-15/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyZHVCTQJLAUACNM-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.52
Rot. Bonds5

About 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine

2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 154827135) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID154827135
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1
InChIInChI=1S/C21H22N6OS/c1-14-13-18(29-26-14)24-21-23-17-7-10-27(16-5-3-2-4-6-16)19(17)20(25-21)22-15-8-11-28-12-9-15/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyZHVCTQJLAUACNM-UHFFFAOYSA-N
XLogP4.52
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 154827135) is 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3ccccc3)n2)sn1.
What is the InChIKey of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is ZHVCTQJLAUACNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-14-13-18(29-26-14)24-21-23-17-7-10-27(16-5-3-2-4-6-16)19(17)20(25-21)22-15-8-11-28-12-9-15/h2-7,10,13,15H,8-9,11-12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine?
2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 406.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methyl-1,2-thiazol-5-yl)-4-N-(oxan-4-yl)-5-phenylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 154827135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).