2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

C24H26N8O2S — CID 138712973

IUPAC2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(SC)nc3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C24H26N8O2S/c1-13(2)32-22-16(30-21(24(32)33)26-10-14-5-8-17(35-4)25-9-14)11-27-20(31-22)18-19(15-6-7-15)28-12-29-23(18)34-3/h5,8-9,11-13,15H,6-7,10H2,1-4H3,(H,26,30)
InChIKeyZGOQZRPZWVRLOZ-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.84
Rot. Bonds8

About 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one

2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (PubChem CID 138712973) has the molecular formula C24H26N8O2S and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
PubChem CID138712973
Molecular FormulaC24H26N8O2S
Molecular Weight490.59 g/mol
Exact Mass490.19
IUPAC Name2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one
SMILESCOc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(SC)nc3)c(=O)n(C(C)C)c2n1
InChIInChI=1S/C24H26N8O2S/c1-13(2)32-22-16(30-21(24(32)33)26-10-14-5-8-17(35-4)25-9-14)11-27-20(31-22)18-19(15-6-7-15)28-12-29-23(18)34-3/h5,8-9,11-13,15H,6-7,10H2,1-4H3,(H,26,30)
InChIKeyZGOQZRPZWVRLOZ-UHFFFAOYSA-N
XLogP3.84
TPSA120.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

8-[(2R)-butan-2-yl]-2-(4,6-dicyclopropylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440500
6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-2-[(5-ethylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrido[2,3-b]pyrazin-3-one
CID 162672802
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
CID 126704348
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-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfanylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 138713409
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methylpteridin-7-one
CID 140927993
6-[[[2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-7-oxo-8-propan-2-ylpteridin-6-yl]amino]methyl]pyridine-3-sulfinamide
CID 138713205
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 118440469
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-ethylsulfonylphenyl)methylamino]-8-(1,1,1-trifluoropropan-2-yl)pteridin-7-one
CID 123424778
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
CID 139437401
8-[(1R)-1-cyclobutylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[[(2Z,4E)-5-ethylsulfonyl-2-(methylideneamino)hexa-2,4-dienyl]amino]pteridin-7-one
CID 134199538
8-cyclobutyl-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 118440380

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one (CID 138712973) is 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is COc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(SC)nc3)c(=O)n(C(C)C)c2n1.
What is the InChIKey of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
The InChIKey is ZGOQZRPZWVRLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O2S/c1-13(2)32-22-16(30-21(24(32)33)26-10-14-5-8-17(35-4)25-9-14)11-27-20(31-22)18-19(15-6-7-15)28-12-29-23(18)34-3/h5,8-9,11-13,15H,6-7,10H2,1-4H3,(H,26,30).
What are the key properties of 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one?
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one has a molecular weight of 490.59 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-methylsulfanyl-3-pyridinyl)methylamino]-8-propan-2-ylpteridin-7-one is sourced from PubChem (CID 138712973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).