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

C28H36N8O3S — CID 123623874

IUPAC8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(S(=O)(=O)C4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H36N8O3S/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)40(38,39)21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33)
InChIKeyAHXCKSSTIFXHJW-UHFFFAOYSA-N
MW564.72 g/mol
LogP3.42
Rot. Bonds9

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

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (PubChem CID 123623874) has the molecular formula C28H36N8O3S and a molecular weight of 564.72 g/mol. Its IUPAC name is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.

Molecular Properties

Compound Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
PubChem CID123623874
Molecular FormulaC28H36N8O3S
Molecular Weight564.72 g/mol
Exact Mass564.26
IUPAC Name8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
SMILESCc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(S(=O)(=O)C4CC4)CC3)c(=O)n(C(C)C3CC3)c2n1
InChIInChI=1S/C28H36N8O3S/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)40(38,39)21-7-8-21/h14-15,17-21H,3-13H2,1-2H3,(H,29,33)
InChIKeyAHXCKSSTIFXHJW-UHFFFAOYSA-N
XLogP3.42
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.72
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfanylpiperidin-4-yl)methylamino]pteridin-7-one
CID 138713164
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
CID 126704348
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 123755614
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[6-(methyl-methylidene-oxo-λ6-sulfanyl)-3-pyridinyl]methylamino]pteridin-7-one
CID 144947516
2-[4-[[[8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxopteridin-6-yl]amino]methyl]phenyl]sulfonylacetonitrile
CID 123844199
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-8-pentan-2-ylpteridin-7-one
CID 123526971
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[5-(iodomethylsulfonyl)pyrimidin-2-yl]methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 163928972
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one
CID 139437580
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409

Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The IUPAC name of 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one (CID 123623874) is 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one.
What is the SMILES notation for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The canonical SMILES for 8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is Cc1ncnc(C2CC2)c1-c1ncc2nc(NCC3CCN(S(=O)(=O)C4CC4)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-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
The InChIKey is AHXCKSSTIFXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N8O3S/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)40(38,39)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-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one?
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one has a molecular weight of 564.72 g/mol, XLogP of 3.42, 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-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one is sourced from PubChem (CID 123623874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).