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

C19H21F2N5OS — CID 90735390

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one
SMILESCC(C)CC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C19H21F2N5OS/c1-10(2)7-11(3)23-17-16-18(24-14(27)8-22-16)26-19(25-17)28-9-12-5-4-6-13(20)15(12)21/h4-6,8,10-11H,7,9H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyGKZXZTNIDGPDFT-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.13
Rot. Bonds7

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

2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one (PubChem CID 90735390) has the molecular formula C19H21F2N5OS and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one
PubChem CID90735390
Molecular FormulaC19H21F2N5OS
Molecular Weight405.47 g/mol
Exact Mass405.14
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one
SMILESCC(C)CC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12
InChIInChI=1S/C19H21F2N5OS/c1-10(2)7-11(3)23-17-16-18(24-14(27)8-22-16)26-19(25-17)28-9-12-5-4-6-13(20)15(12)21/h4-6,8,10-11H,7,9H2,1-3H3,(H2,23,24,25,26,27)
InChIKeyGKZXZTNIDGPDFT-UHFFFAOYSA-N
XLogP4.13
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-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 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one (CID 90735390) is 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one is CC(C)CC(C)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one?
The InChIKey is GKZXZTNIDGPDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5OS/c1-10(2)7-11(3)23-17-16-18(24-14(27)8-22-16)26-19(25-17)28-9-12-5-4-6-13(20)15(12)21/h4-6,8,10-11H,7,9H2,1-3H3,(H2,23,24,25,26,27).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one?
2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one has a molecular weight of 405.47 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-4-(4-methylpentan-2-ylamino)-8H-pteridin-7-one is sourced from PubChem (CID 90735390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).