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

C27H36N8O4S — CID 118440413

IUPAC8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C27H36N8O4S/c1-4-40(37,38)34-11-9-17(10-12-34)13-28-24-27(36)35(16(2)18-5-6-18)25-20(32-24)14-29-23(33-25)21-22(19-7-8-19)30-15-31-26(21)39-3/h14-19H,4-13H2,1-3H3,(H,28,32)/t16-/m1/s1
InChIKeyGBFGILOCOMWKQM-MRXNPFEDSA-N
MW568.70 g/mol
LogP2.97
Rot. Bonds10

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

8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 118440413) has the molecular formula C27H36N8O4S and a molecular weight of 568.70 g/mol. Its IUPAC name is 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
PubChem CID118440413
Molecular FormulaC27H36N8O4S
Molecular Weight568.70 g/mol
Exact Mass568.26
IUPAC Name8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C27H36N8O4S/c1-4-40(37,38)34-11-9-17(10-12-34)13-28-24-27(36)35(16(2)18-5-6-18)25-20(32-24)14-29-23(33-25)21-22(19-7-8-19)30-15-31-26(21)39-3/h14-19H,4-13H2,1-3H3,(H,28,32)/t16-/m1/s1
InChIKeyGBFGILOCOMWKQM-MRXNPFEDSA-N
XLogP2.97
TPSA145.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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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-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (CID 118440413) is 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@H](C)C3CC3)c2=O)CC1.
What is the InChIKey of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The InChIKey is GBFGILOCOMWKQM-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H36N8O4S/c1-4-40(37,38)34-11-9-17(10-12-34)13-28-24-27(36)35(16(2)18-5-6-18)25-20(32-24)14-29-23(33-25)21-22(19-7-8-19)30-15-31-26(21)39-3/h14-19H,4-13H2,1-3H3,(H,28,32)/t16-/m1/s1.
What are the key properties of 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 568.70 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1R)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).