8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C26H30N8O4S — CID 118440341

IUPAC8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIInChI=1S/C26H30N8O4S/c1-5-15(3)34-24-19(13-29-22(33-24)20-21(16-7-8-16)30-14-31-25(20)38-4)32-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32)/t15-/m0/s1
InChIKeyDCSACVSUKUQBSN-HNNXBMFYSA-N
MW550.65 g/mol
LogP3.30
Rot. Bonds10

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

8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440341) has the molecular formula C26H30N8O4S and a molecular weight of 550.65 g/mol. Its IUPAC name is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440341
Molecular FormulaC26H30N8O4S
Molecular Weight550.65 g/mol
Exact Mass550.21
IUPAC Name8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21
InChIInChI=1S/C26H30N8O4S/c1-5-15(3)34-24-19(13-29-22(33-24)20-21(16-7-8-16)30-14-31-25(20)38-4)32-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32)/t15-/m0/s1
InChIKeyDCSACVSUKUQBSN-HNNXBMFYSA-N
XLogP3.30
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440341) is 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CC[C@H](C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21.
What is the InChIKey of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is DCSACVSUKUQBSN-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H30N8O4S/c1-5-15(3)34-24-19(13-29-22(33-24)20-21(16-7-8-16)30-14-31-25(20)38-4)32-23(26(34)35)28-11-17-9-10-18(12-27-17)39(36,37)6-2/h9-10,12-16H,5-8,11H2,1-4H3,(H,28,32)/t15-/m0/s1.
What are the key properties of 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 550.65 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).