2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

C18H19N9S — CID 51111926

IUPAC2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2ncnc3c2cnn3C)n1
InChIInChI=1S/C18H19N9S/c1-3-11-6-4-5-7-13(11)23-18-25-14(24-17(19)26-18)9-28-16-12-8-22-27(2)15(12)20-10-21-16/h4-8,10H,3,9H2,1-2H3,(H3,19,23,24,25,26)
InChIKeyWMICPYDWZJPWLC-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.73
Rot. Bonds6

About 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine

2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (PubChem CID 51111926) has the molecular formula C18H19N9S and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
PubChem CID51111926
Molecular FormulaC18H19N9S
Molecular Weight393.48 g/mol
Exact Mass393.15
IUPAC Name2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
SMILESCCc1ccccc1Nc1nc(N)nc(CSc2ncnc3c2cnn3C)n1
InChIInChI=1S/C18H19N9S/c1-3-11-6-4-5-7-13(11)23-18-25-14(24-17(19)26-18)9-28-16-12-8-22-27(2)15(12)20-10-21-16/h4-8,10H,3,9H2,1-2H3,(H3,19,23,24,25,26)
InChIKeyWMICPYDWZJPWLC-UHFFFAOYSA-N
XLogP2.73
TPSA120.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine (CID 51111926) is 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is CCc1ccccc1Nc1nc(N)nc(CSc2ncnc3c2cnn3C)n1.
What is the InChIKey of 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is WMICPYDWZJPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N9S/c1-3-11-6-4-5-7-13(11)23-18-25-14(24-17(19)26-18)9-28-16-12-8-22-27(2)15(12)20-10-21-16/h4-8,10H,3,9H2,1-2H3,(H3,19,23,24,25,26).
What are the key properties of 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine?
2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 393.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-ethylphenyl)-6-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 51111926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).