8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one

C24H25F3N8O3S — CID 118440386

IUPAC8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C(F)(F)F)nc21
InChIInChI=1S/C24H25F3N8O3S/c1-5-13(3)35-22-17(11-30-20(34-22)18-14(4)31-12-32-19(18)24(25,26)27)33-21(23(35)36)29-9-15-7-8-16(10-28-15)39(37,38)6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,33)/t13-/m0/s1
InChIKeyWWTJNVITEIWKRT-ZDUSSCGKSA-N
MW562.58 g/mol
LogP3.74
Rot. Bonds8

About 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one

8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one (PubChem CID 118440386) has the molecular formula C24H25F3N8O3S and a molecular weight of 562.58 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one.

Molecular Properties

Compound Name8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one
PubChem CID118440386
Molecular FormulaC24H25F3N8O3S
Molecular Weight562.58 g/mol
Exact Mass562.17
IUPAC Name8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C(F)(F)F)nc21
InChIInChI=1S/C24H25F3N8O3S/c1-5-13(3)35-22-17(11-30-20(34-22)18-14(4)31-12-32-19(18)24(25,26)27)33-21(23(35)36)29-9-15-7-8-16(10-28-15)39(37,38)6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,33)/t13-/m0/s1
InChIKeyWWTJNVITEIWKRT-ZDUSSCGKSA-N
XLogP3.74
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one?
The IUPAC name of 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one (CID 118440386) is 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one.
What is the SMILES notation for 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one?
The canonical SMILES for 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one is CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(C)ncnc3C(F)(F)F)nc21.
What is the InChIKey of 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one?
The InChIKey is WWTJNVITEIWKRT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H25F3N8O3S/c1-5-13(3)35-22-17(11-30-20(34-22)18-14(4)31-12-32-19(18)24(25,26)27)33-21(23(35)36)29-9-15-7-8-16(10-28-15)39(37,38)6-2/h7-8,10-13H,5-6,9H2,1-4H3,(H,29,33)/t13-/m0/s1.
What are the key properties of 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one?
8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one has a molecular weight of 562.58 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-butan-2-yl]-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-[4-methyl-6-(trifluoromethyl)pyrimidin-5-yl]pteridin-7-one is sourced from PubChem (CID 118440386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).