4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one

C16H17ClN6O2S — CID 22505993

IUPAC4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCOc1ccc(CSc2nc(NCCN)c3ncc(=O)[nH]c3n2)cc1Cl
InChIInChI=1S/C16H17ClN6O2S/c1-25-11-3-2-9(6-10(11)17)8-26-16-22-14(19-5-4-18)13-15(23-16)21-12(24)7-20-13/h2-3,6-7H,4-5,8,18H2,1H3,(H2,19,21,22,23,24)
InChIKeyINAJFJAOCLCRBN-UHFFFAOYSA-N
MW392.87 g/mol
LogP2.04
Rot. Bonds7

About 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one

4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one (PubChem CID 22505993) has the molecular formula C16H17ClN6O2S and a molecular weight of 392.87 g/mol. Its IUPAC name is 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one.

Molecular Properties

Compound Name4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one
PubChem CID22505993
Molecular FormulaC16H17ClN6O2S
Molecular Weight392.87 g/mol
Exact Mass392.08
IUPAC Name4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCOc1ccc(CSc2nc(NCCN)c3ncc(=O)[nH]c3n2)cc1Cl
InChIInChI=1S/C16H17ClN6O2S/c1-25-11-3-2-9(6-10(11)17)8-26-16-22-14(19-5-4-18)13-15(23-16)21-12(24)7-20-13/h2-3,6-7H,4-5,8,18H2,1H3,(H2,19,21,22,23,24)
InChIKeyINAJFJAOCLCRBN-UHFFFAOYSA-N
XLogP2.04
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-4-(2,3-dihydroxypropylamino)-8H-pteridin-7-one
CID 70114924
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-methoxy-4-methylsulfanylpyrimidine
CID 1476478
methyl 3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]prop-2-enoate
CID 67549951
5-chloro-8-[(3-chloro-4-methoxyphenyl)methyl]pyrazino[2,3-d]pyridazin-2-amine
CID 152665733
6-N-(2-aminoethyl)-4-N-[(3-chloro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155413805
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
2-[4-[(3-chloro-4-methoxyphenyl)methylamino]-2-methylsulfanylpyrimidin-5-yl]-2-methoxyacetaldehyde
CID 174453788
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
N'-[5-benzylsulfanyl-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
CID 168958998
N'-[2-(3-chloro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 115197303
[2-methoxy-5-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]phenyl]methanamine
CID 65340371
2-N-[2-(3-chloro-4-methoxyphenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115132118

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one?
The IUPAC name of 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one (CID 22505993) is 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one.
What is the SMILES notation for 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one?
The canonical SMILES for 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one is COc1ccc(CSc2nc(NCCN)c3ncc(=O)[nH]c3n2)cc1Cl.
What is the InChIKey of 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one?
The InChIKey is INAJFJAOCLCRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O2S/c1-25-11-3-2-9(6-10(11)17)8-26-16-22-14(19-5-4-18)13-15(23-16)21-12(24)7-20-13/h2-3,6-7H,4-5,8,18H2,1H3,(H2,19,21,22,23,24).
What are the key properties of 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one?
4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one has a molecular weight of 392.87 g/mol, XLogP of 2.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethylamino)-2-[(3-chloro-4-methoxyphenyl)methylsulfanyl]-8H-pteridin-7-one is sourced from PubChem (CID 22505993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).