2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

C23H23N7OS2 — CID 2571740

IUPAC2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C23H23N7OS2/c1-3-10-30-20(31)18-15(14-8-9-14)11-32-19(18)28-23(30)33-12-17-26-21(24)29-22(27-17)25-16-7-5-4-6-13(16)2/h3-7,11,14H,1,8-10,12H2,2H3,(H3,24,25,26,27,29)
InChIKeyZSSFICXQCBOJPU-UHFFFAOYSA-N
MW477.62 g/mol
LogP4.63
Rot. Bonds8

About 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one

2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (PubChem CID 2571740) has the molecular formula C23H23N7OS2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
PubChem CID2571740
Molecular FormulaC23H23N7OS2
Molecular Weight477.62 g/mol
Exact Mass477.14
IUPAC Name2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2scc(C3CC3)c2c1=O
InChIInChI=1S/C23H23N7OS2/c1-3-10-30-20(31)18-15(14-8-9-14)11-32-19(18)28-23(30)33-12-17-26-21(24)29-22(27-17)25-16-7-5-4-6-13(16)2/h3-7,11,14H,1,8-10,12H2,2H3,(H3,24,25,26,27,29)
InChIKeyZSSFICXQCBOJPU-UHFFFAOYSA-N
XLogP4.63
TPSA111.61 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 2085026
2-[(4-amino-6-anilino-1,3,5-triazin-2-yl)methylsulfanyl]-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one
CID 55384280
2-N-(2-methylphenyl)-6-[[5-(3-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 112782139
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-6-hydroxy-3-(2-methoxyethyl)pyrimidin-4-one
CID 135558597
6-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 17466513
N-benzyl-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methylpropanamide
CID 17466713
4-[(5-cyclopropyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 78764327
(2R)-2-(5-cyclopropyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 2572405
2-N-phenyl-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 7593851
2-N-(2-methylphenyl)-6-[[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17392170
1-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 4682357
5-phenyl-3-prop-2-enyl-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]thieno[2,3-d]pyrimidin-4-one
CID 24592130

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one (CID 2571740) is 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nc2scc(C3CC3)c2c1=O.
What is the InChIKey of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZSSFICXQCBOJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS2/c1-3-10-30-20(31)18-15(14-8-9-14)11-32-19(18)28-23(30)33-12-17-26-21(24)29-22(27-17)25-16-7-5-4-6-13(16)2/h3-7,11,14H,1,8-10,12H2,2H3,(H3,24,25,26,27,29).
What are the key properties of 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one?
2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 477.62 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-5-cyclopropyl-3-prop-2-enylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2571740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).