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

C28H36N8OS — CID 138713164

IUPAC8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(SC4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H36N8OS/c1-16-23(24(20-5-6-20)32-15-31-16)25-30-14-22-27(34-25)36(17(2)19-3-4-19)28(37)26(33-22)29-13-18-9-11-35(12-10-18)38-21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33)
InChIKeyLKIZRWPIQYJYJL-UHFFFAOYSA-N
MW532.72 g/mol
LogP4.73
Rot. Bonds9

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

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 138713164) has the molecular formula C28H36N8OS and a molecular weight of 532.72 g/mol. Its IUPAC name is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
PubChem CID138713164
Molecular FormulaC28H36N8OS
Molecular Weight532.72 g/mol
Exact Mass532.27
IUPAC Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(SC4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H36N8OS/c1-16-23(24(20-5-6-20)32-15-31-16)25-30-14-22-27(34-25)36(17(2)19-3-4-19)28(37)26(33-22)29-13-18-9-11-35(12-10-18)38-21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33)
InChIKeyLKIZRWPIQYJYJL-UHFFFAOYSA-N
XLogP4.73
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.72
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one (CID 138713164) is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(SC4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1.
What is the InChIKey of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?
The InChIKey is LKIZRWPIQYJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8OS/c1-16-23(24(20-5-6-20)32-15-31-16)25-30-14-22-27(34-25)36(17(2)19-3-4-19)28(37)26(33-22)29-13-18-9-11-35(12-10-18)38-21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33).
What are the key properties of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one?
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 532.72 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 138713164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).