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

C27H36N8O3S — CID 118440468

IUPAC8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C27H36N8O3S/c1-4-39(37,38)34-11-9-18(10-12-34)13-28-25-27(36)35(17(3)19-5-6-19)26-21(32-25)14-29-24(33-26)22-16(2)30-15-31-23(22)20-7-8-20/h14-15,17-20H,4-13H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyQNZNXXQAUKSFTE-KRWDZBQOSA-N
MW552.71 g/mol
LogP3.27
Rot. Bonds9

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

8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 118440468) has the molecular formula C27H36N8O3S and a molecular weight of 552.71 g/mol. Its IUPAC name is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
PubChem CID118440468
Molecular FormulaC27H36N8O3S
Molecular Weight552.71 g/mol
Exact Mass552.26
IUPAC Name8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1
InChIInChI=1S/C27H36N8O3S/c1-4-39(37,38)34-11-9-18(10-12-34)13-28-25-27(36)35(17(3)19-5-6-19)26-21(32-25)14-29-24(33-26)22-16(2)30-15-31-23(22)20-7-8-20/h14-15,17-20H,4-13H2,1-3H3,(H,28,32)/t17-/m0/s1
InChIKeyQNZNXXQAUKSFTE-KRWDZBQOSA-N
XLogP3.27
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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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-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (CID 118440468) is 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is CCS(=O)(=O)N1CCC(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)CC1.
What is the InChIKey of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The InChIKey is QNZNXXQAUKSFTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H36N8O3S/c1-4-39(37,38)34-11-9-18(10-12-34)13-28-25-27(36)35(17(3)19-5-6-19)26-21(32-25)14-29-24(33-26)22-16(2)30-15-31-23(22)20-7-8-20/h14-15,17-20H,4-13H2,1-3H3,(H,28,32)/t17-/m0/s1.
What are the key properties of 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 552.71 g/mol, XLogP of 3.27, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 118440468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).