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

C26H29N9O4S — CID 118440402

IUPAC8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33)/t14-/m1/s1
InChIKeyDMSWCXVNRVFXLY-CQSZACIVSA-N
MW563.64 g/mol
LogP2.70
Rot. Bonds10

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

8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (PubChem CID 118440402) has the molecular formula C26H29N9O4S and a molecular weight of 563.64 g/mol. Its IUPAC name is 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
PubChem CID118440402
Molecular FormulaC26H29N9O4S
Molecular Weight563.64 g/mol
Exact Mass563.21
IUPAC Name8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1
InChIInChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33)/t14-/m1/s1
InChIKeyDMSWCXVNRVFXLY-CQSZACIVSA-N
XLogP2.70
TPSA167.63 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.64
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one (CID 118440402) is 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)nc1.
What is the InChIKey of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
The InChIKey is DMSWCXVNRVFXLY-CQSZACIVSA-N. The full InChI is InChI=1S/C26H29N9O4S/c1-4-40(37,38)17-9-27-19(28-10-17)12-30-23-26(36)35(14(2)15-5-6-15)24-18(33-23)11-29-22(34-24)20-21(16-7-8-16)31-13-32-25(20)39-3/h9-11,13-16H,4-8,12H2,1-3H3,(H,30,33)/t14-/m1/s1.
What are the key properties of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one?
8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one has a molecular weight of 563.64 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).