2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one

C22H25N9O3S — CID 118440470

IUPAC2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cnc(N)nc4C(C)C)nc3n(C)c2=O)nc1
InChIInChI=1S/C22H25N9O3S/c1-5-35(33,34)14-7-6-13(24-9-14)8-25-19-21(32)31(4)20-16(28-19)11-26-18(30-20)15-10-27-22(23)29-17(15)12(2)3/h6-7,9-12H,5,8H2,1-4H3,(H,25,28)(H2,23,27,29)
InChIKeyHZYAYJJUJAAHFV-UHFFFAOYSA-N
MW495.57 g/mol
LogP1.69
Rot. Bonds7

About 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one

2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one (PubChem CID 118440470) has the molecular formula C22H25N9O3S and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one.

Molecular Properties

Compound Name2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one
PubChem CID118440470
Molecular FormulaC22H25N9O3S
Molecular Weight495.57 g/mol
Exact Mass495.18
IUPAC Name2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cnc(N)nc4C(C)C)nc3n(C)c2=O)nc1
InChIInChI=1S/C22H25N9O3S/c1-5-35(33,34)14-7-6-13(24-9-14)8-25-19-21(32)31(4)20-16(28-19)11-26-18(30-20)15-10-27-22(23)29-17(15)12(2)3/h6-7,9-12H,5,8H2,1-4H3,(H,25,28)(H2,23,27,29)
InChIKeyHZYAYJJUJAAHFV-UHFFFAOYSA-N
XLogP1.69
TPSA171.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one?
The IUPAC name of 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one (CID 118440470) is 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one.
What is the SMILES notation for 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one?
The canonical SMILES for 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4cnc(N)nc4C(C)C)nc3n(C)c2=O)nc1.
What is the InChIKey of 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one?
The InChIKey is HZYAYJJUJAAHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N9O3S/c1-5-35(33,34)14-7-6-13(24-9-14)8-25-19-21(32)31(4)20-16(28-19)11-26-18(30-20)15-10-27-22(23)29-17(15)12(2)3/h6-7,9-12H,5,8H2,1-4H3,(H,25,28)(H2,23,27,29).
What are the key properties of 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one?
2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one has a molecular weight of 495.57 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-propan-2-ylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-methylpteridin-7-one is sourced from PubChem (CID 118440470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).