4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one

C17H17F2N5OS — CID 91106710

IUPAC4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCCC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C17H17F2N5OS/c1-3-9(2)21-15-14-16(22-12(25)7-20-14)24-17(23-15)26-8-10-5-4-6-11(18)13(10)19/h4-7,9H,3,8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyWCQQTICRJGOJDY-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.49
Rot. Bonds6

About 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one

4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one (PubChem CID 91106710) has the molecular formula C17H17F2N5OS and a molecular weight of 377.42 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one.

Molecular Properties

Compound Name4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one
PubChem CID91106710
Molecular FormulaC17H17F2N5OS
Molecular Weight377.42 g/mol
Exact Mass377.11
IUPAC Name4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one
SMILESCCC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C17H17F2N5OS/c1-3-9(2)21-15-14-16(22-12(25)7-20-14)24-17(23-15)26-8-10-5-4-6-11(18)13(10)19/h4-7,9H,3,8H2,1-2H3,(H2,21,22,23,24,25)
InChIKeyWCQQTICRJGOJDY-UHFFFAOYSA-N
XLogP3.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one?
The IUPAC name of 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one (CID 91106710) is 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one.
What is the SMILES notation for 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one?
The canonical SMILES for 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one is CCC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12.
What is the InChIKey of 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one?
The InChIKey is WCQQTICRJGOJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5OS/c1-3-9(2)21-15-14-16(22-12(25)7-20-14)24-17(23-15)26-8-10-5-4-6-11(18)13(10)19/h4-7,9H,3,8H2,1-2H3,(H2,21,22,23,24,25).
What are the key properties of 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one?
4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one has a molecular weight of 377.42 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-2-[(2,3-difluorophenyl)methylsulfanyl]-8H-pteridin-7-one is sourced from PubChem (CID 91106710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).