8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one

C26H29N9O3S — CID 118440401

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O3S/c1-4-39(37,38)18-9-27-20(28-10-18)12-30-24-26(36)35(15(3)16-5-6-16)25-19(33-24)11-29-23(34-25)21-14(2)31-13-32-22(21)17-7-8-17/h9-11,13,15-17H,4-8,12H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKeyXXMJJXJUBYEROS-HNNXBMFYSA-N
MW547.65 g/mol
LogP3.00
Rot. Bonds9

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118440401) has the molecular formula C26H29N9O3S and a molecular weight of 547.65 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
PubChem CID118440401
Molecular FormulaC26H29N9O3S
Molecular Weight547.65 g/mol
Exact Mass547.21
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O3S/c1-4-39(37,38)18-9-27-20(28-10-18)12-30-24-26(36)35(15(3)16-5-6-16)25-19(33-24)11-29-23(34-25)21-14(2)31-13-32-22(21)17-7-8-17/h9-11,13,15-17H,4-8,12H2,1-3H3,(H,30,33)/t15-/m0/s1
InChIKeyXXMJJXJUBYEROS-HNNXBMFYSA-N
XLogP3.00
TPSA158.40 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 53.00
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-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118440401) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The InChIKey is XXMJJXJUBYEROS-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H29N9O3S/c1-4-39(37,38)18-9-27-20(28-10-18)12-30-24-26(36)35(15(3)16-5-6-16)25-19(33-24)11-29-23(34-25)21-14(2)31-13-32-22(21)17-7-8-17/h9-11,13,15-17H,4-8,12H2,1-3H3,(H,30,33)/t15-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one has a molecular weight of 547.65 g/mol, XLogP of 3.00, 9 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-methylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).