6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine

C26H26N8OS — CID 38020847

IUPAC6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)nc(CSc3cc(C)nc4c(-c5ccccc5)c(C)nn34)n2)cc1
InChIInChI=1S/C26H26N8OS/c1-4-35-20-12-10-19(11-13-20)29-26-31-21(30-25(27)32-26)15-36-22-14-16(2)28-24-23(17(3)33-34(22)24)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H3,27,29,30,31,32)
InChIKeyFWRPZXFQKAZLRH-UHFFFAOYSA-N
MW498.62 g/mol
LogP5.21
Rot. Bonds8

About 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 38020847) has the molecular formula C26H26N8OS and a molecular weight of 498.62 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID38020847
Molecular FormulaC26H26N8OS
Molecular Weight498.62 g/mol
Exact Mass498.20
IUPAC Name6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCCOc1ccc(Nc2nc(N)nc(CSc3cc(C)nc4c(-c5ccccc5)c(C)nn34)n2)cc1
InChIInChI=1S/C26H26N8OS/c1-4-35-20-12-10-19(11-13-20)29-26-31-21(30-25(27)32-26)15-36-22-14-16(2)28-24-23(17(3)33-34(22)24)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H3,27,29,30,31,32)
InChIKeyFWRPZXFQKAZLRH-UHFFFAOYSA-N
XLogP5.21
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 3823873
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CID 2030356
2-N-(4-methoxyphenyl)-6-(pyrimidin-2-ylsulfanylmethyl)-1,3,5-triazine-2,4-diamine
CID 940705
6-[(3-methoxyphenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 35041524
N-(4-ethoxyphenyl)-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2045207
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-(4-ethoxyphenoxy)acetate
CID 7593801
6-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanylmethyl]-2-N-(4-fluorophenyl)-1,3,5-triazine-2,4-diamine
CID 27238315
6-[(4-methoxyphenoxy)methyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 937121
N-butyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 2044926
2-N-(4-ethoxyphenyl)quinazoline-2,4-diamine;hydrochloride
CID 2952997
6-[(2-methoxyphenyl)sulfanylmethyl]-2-N-phenyl-1,3,5-triazine-2,4-diamine
CID 60594077
2-N-(4-fluorophenyl)-6-[(3-methylquinoxalin-2-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 38020847) is 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine is CCOc1ccc(Nc2nc(N)nc(CSc3cc(C)nc4c(-c5ccccc5)c(C)nn34)n2)cc1.
What is the InChIKey of 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is FWRPZXFQKAZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N8OS/c1-4-35-20-12-10-19(11-13-20)29-26-31-21(30-25(27)32-26)15-36-22-14-16(2)28-24-23(17(3)33-34(22)24)18-8-6-5-7-9-18/h5-14H,4,15H2,1-3H3,(H3,27,29,30,31,32).
What are the key properties of 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 498.62 g/mol, XLogP of 5.21, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)sulfanylmethyl]-2-N-(4-ethoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 38020847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).