2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C19H21ClN6O3S — CID 118440613

IUPAC2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(Cl)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C19H21ClN6O3S/c1-3-30(28,29)14-7-6-13(21-9-14)8-22-16-18(27)26(11(2)12-4-5-12)17-15(24-16)10-23-19(20)25-17/h6-7,9-12H,3-5,8H2,1-2H3,(H,22,24)/t11-/m1/s1
InChIKeyLJGJMAIZBJJIRD-LLVKDONJSA-N
MW448.94 g/mol
LogP2.61
Rot. Bonds7

About 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440613) has the molecular formula C19H21ClN6O3S and a molecular weight of 448.94 g/mol. Its IUPAC name is 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440613
Molecular FormulaC19H21ClN6O3S
Molecular Weight448.94 g/mol
Exact Mass448.11
IUPAC Name2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(Cl)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C19H21ClN6O3S/c1-3-30(28,29)14-7-6-13(21-9-14)8-22-16-18(27)26(11(2)12-4-5-12)17-15(24-16)10-23-19(20)25-17/h6-7,9-12H,3-5,8H2,1-2H3,(H,22,24)/t11-/m1/s1
InChIKeyLJGJMAIZBJJIRD-LLVKDONJSA-N
XLogP2.61
TPSA119.73 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.94
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440613) is 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(Cl)nc3n([C@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is LJGJMAIZBJJIRD-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21ClN6O3S/c1-3-30(28,29)14-7-6-13(21-9-14)8-22-16-18(27)26(11(2)12-4-5-12)17-15(24-16)10-23-19(20)25-17/h6-7,9-12H,3-5,8H2,1-2H3,(H,22,24)/t11-/m1/s1.
What are the key properties of 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 448.94 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-[(1R)-1-cyclopropylethyl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).