8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

C27H30N8O4S — CID 118440400

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C27H30N8O4S/c1-4-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(15(2)16-5-6-16)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-3/h9-10,12-17H,4-8,11H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyLYWORTORILMZIS-HNNXBMFYSA-N
MW562.66 g/mol
LogP3.30
Rot. Bonds10

About 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (PubChem CID 118440400) has the molecular formula C27H30N8O4S and a molecular weight of 562.66 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
PubChem CID118440400
Molecular FormulaC27H30N8O4S
Molecular Weight562.66 g/mol
Exact Mass562.21
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C27H30N8O4S/c1-4-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(15(2)16-5-6-16)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-3/h9-10,12-17H,4-8,11H2,1-3H3,(H,29,33)/t15-/m0/s1
InChIKeyLYWORTORILMZIS-HNNXBMFYSA-N
XLogP3.30
TPSA154.74 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
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-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one (CID 118440400) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
The InChIKey is LYWORTORILMZIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H30N8O4S/c1-4-40(37,38)19-10-9-18(28-12-19)11-29-24-27(36)35(15(2)16-5-6-16)25-20(33-24)13-30-23(34-25)21-22(17-7-8-17)31-14-32-26(21)39-3/h9-10,12-17H,4-8,11H2,1-3H3,(H,29,33)/t15-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one has a molecular weight of 562.66 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-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).