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

C28H38N8O5S — CID 123689766

IUPAC8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
SMILESCOCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N8O5S/c1-17(19-4-5-19)36-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(36)37)29-14-18-8-10-35(11-9-18)42(38,39)13-12-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)
InChIKeyRCSBWDTZTITFCD-UHFFFAOYSA-N
MW598.73 g/mol
LogP2.60
Rot. Bonds12

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

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (PubChem CID 123689766) has the molecular formula C28H38N8O5S and a molecular weight of 598.73 g/mol. Its IUPAC name is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
PubChem CID123689766
Molecular FormulaC28H38N8O5S
Molecular Weight598.73 g/mol
Exact Mass598.27
IUPAC Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one
SMILESCOCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1
InChIInChI=1S/C28H38N8O5S/c1-17(19-4-5-19)36-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(36)37)29-14-18-8-10-35(11-9-18)42(38,39)13-12-40-2/h15-20H,4-14H2,1-3H3,(H,29,33)
InChIKeyRCSBWDTZTITFCD-UHFFFAOYSA-N
XLogP2.60
TPSA154.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one (CID 123689766) is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one.
What is the SMILES notation for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The canonical SMILES for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is COCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)CC1.
What is the InChIKey of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
The InChIKey is RCSBWDTZTITFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O5S/c1-17(19-4-5-19)36-26-21(15-30-24(34-26)22-23(20-6-7-20)31-16-32-27(22)41-3)33-25(28(36)37)29-14-18-8-10-35(11-9-18)42(38,39)13-12-40-2/h15-20H,4-14H2,1-3H3,(H,29,33).
What are the key properties of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one?
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one has a molecular weight of 598.73 g/mol, XLogP of 2.60, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methylamino]pteridin-7-one is sourced from PubChem (CID 123689766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).