2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one

C18H20ClFN6OS — CID 139437399

IUPAC2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)CF)c2=O)cn1
InChIInChI=1S/C18H20ClFN6OS/c1-4-28-13-6-5-12(8-21-13)9-22-15-17(27)26(10(2)7-20)16-14(24-15)11(3)23-18(19)25-16/h5-6,8,10H,4,7,9H2,1-3H3,(H,22,24)
InChIKeyUFCUIUWJBFRRQY-UHFFFAOYSA-N
MW422.92 g/mol
LogP3.80
Rot. Bonds7

About 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one

2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one (PubChem CID 139437399) has the molecular formula C18H20ClFN6OS and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one.

Molecular Properties

Compound Name2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
PubChem CID139437399
Molecular FormulaC18H20ClFN6OS
Molecular Weight422.92 g/mol
Exact Mass422.11
IUPAC Name2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one
SMILESCCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)CF)c2=O)cn1
InChIInChI=1S/C18H20ClFN6OS/c1-4-28-13-6-5-12(8-21-13)9-22-15-17(27)26(10(2)7-20)16-14(24-15)11(3)23-18(19)25-16/h5-6,8,10H,4,7,9H2,1-3H3,(H,22,24)
InChIKeyUFCUIUWJBFRRQY-UHFFFAOYSA-N
XLogP3.80
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-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-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one?
The IUPAC name of 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one (CID 139437399) is 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one.
What is the SMILES notation for 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one?
The canonical SMILES for 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one is CCSc1ccc(CNc2nc3c(C)nc(Cl)nc3n(C(C)CF)c2=O)cn1.
What is the InChIKey of 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one?
The InChIKey is UFCUIUWJBFRRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6OS/c1-4-28-13-6-5-12(8-21-13)9-22-15-17(27)26(10(2)7-20)16-14(24-15)11(3)23-18(19)25-16/h5-6,8,10H,4,7,9H2,1-3H3,(H,22,24).
What are the key properties of 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one?
2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one has a molecular weight of 422.92 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(6-ethylsulfanyl-3-pyridinyl)methylamino]-8-(1-fluoropropan-2-yl)-4-methylpteridin-7-one is sourced from PubChem (CID 139437399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).