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

C25H30N8O3S — CID 123600073

IUPAC8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
SMILESCCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3cncnc3C(C)C)nc21
InChIInChI=1S/C25H30N8O3S/c1-6-16(5)33-24-20(13-29-22(32-24)19-12-26-14-30-21(19)15(3)4)31-23(25(33)34)28-10-17-8-9-18(11-27-17)37(35,36)7-2/h8-9,11-16H,6-7,10H2,1-5H3,(H,28,31)
InChIKeyLMUPXSAJWOOWDF-UHFFFAOYSA-N
MW522.64 g/mol
LogP3.54
Rot. Bonds9

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

8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one (PubChem CID 123600073) has the molecular formula C25H30N8O3S and a molecular weight of 522.64 g/mol. Its IUPAC name is 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one.

Molecular Properties

Compound Name8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
PubChem CID123600073
Molecular FormulaC25H30N8O3S
Molecular Weight522.64 g/mol
Exact Mass522.22
IUPAC Name8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one
SMILESCCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3cncnc3C(C)C)nc21
InChIInChI=1S/C25H30N8O3S/c1-6-16(5)33-24-20(13-29-22(32-24)19-12-26-14-30-21(19)15(3)4)31-23(25(33)34)28-10-17-8-9-18(11-27-17)37(35,36)7-2/h8-9,11-16H,6-7,10H2,1-5H3,(H,28,31)
InChIKeyLMUPXSAJWOOWDF-UHFFFAOYSA-N
XLogP3.54
TPSA145.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.64
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The IUPAC name of 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one (CID 123600073) is 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one.
What is the SMILES notation for 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The canonical SMILES for 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one is CCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3cncnc3C(C)C)nc21.
What is the InChIKey of 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
The InChIKey is LMUPXSAJWOOWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3S/c1-6-16(5)33-24-20(13-29-22(32-24)19-12-26-14-30-21(19)15(3)4)31-23(25(33)34)28-10-17-8-9-18(11-27-17)37(35,36)7-2/h8-9,11-16H,6-7,10H2,1-5H3,(H,28,31).
What are the key properties of 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one?
8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one has a molecular weight of 522.64 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-yl-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-2-(4-propan-2-ylpyrimidin-5-yl)pteridin-7-one is sourced from PubChem (CID 123600073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).