2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one

C25H34N8O3S — CID 139437580

IUPAC2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one
SMILESCCCn1c(=O)c(NCC2CCN(S(C)(=O)=O)CC2)nc2c(C)nc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C25H34N8O3S/c1-5-10-33-24-20(16(3)29-22(31-24)19-15(2)27-14-28-21(19)18-6-7-18)30-23(25(33)34)26-13-17-8-11-32(12-9-17)37(4,35)36/h14,17-18H,5-13H2,1-4H3,(H,26,30)
InChIKeyQELKPRKRVZRLSR-UHFFFAOYSA-N
MW526.67 g/mol
LogP2.63
Rot. Bonds8

About 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one (PubChem CID 139437580) has the molecular formula C25H34N8O3S and a molecular weight of 526.67 g/mol. Its IUPAC name is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one.

Molecular Properties

Compound Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one
PubChem CID139437580
Molecular FormulaC25H34N8O3S
Molecular Weight526.67 g/mol
Exact Mass526.25
IUPAC Name2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one
SMILESCCCn1c(=O)c(NCC2CCN(S(C)(=O)=O)CC2)nc2c(C)nc(-c3c(C)ncnc3C3CC3)nc21
InChIInChI=1S/C25H34N8O3S/c1-5-10-33-24-20(16(3)29-22(31-24)19-15(2)27-14-28-21(19)18-6-7-18)30-23(25(33)34)26-13-17-8-11-32(12-9-17)37(4,35)36/h14,17-18H,5-13H2,1-4H3,(H,26,30)
InChIKeyQELKPRKRVZRLSR-UHFFFAOYSA-N
XLogP2.63
TPSA135.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-propylpteridin-7-one
CID 139437344
8-(1-cyclopropylethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(1-cyclopropylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
CID 123623874
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 140928024
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(5-ethylsulfinylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
CID 139437585
2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-4-methyl-8-(2-methylpropyl)pteridin-7-one
CID 139437401
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(6-ethylsulfonyl-3-pyridinyl)methylamino]-8-[(2S)-1-fluoropropan-2-yl]-4-methylpteridin-7-one
CID 140928014
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-8-ethyl-6-[(5-methylsulfonyl-2-pyridinyl)methylamino]pteridin-7-one
CID 138713976
8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(1-ethylsulfonylpiperidin-4-yl)methylamino]pteridin-7-one
CID 126704348
8-(cyclobutylmethyl)-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[(4-methylsulfonylphenyl)methylamino]pteridin-7-one
CID 138713246
8-[(2S)-butan-2-yl]-2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-4-methylpteridin-7-one
CID 140927986
2-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-6-[(5-ethylsulfonylpyrimidin-2-yl)methylamino]-8-propylpteridin-7-one
CID 138713808
8-[(2R)-butan-2-yl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;8-[(1S)-1-cyclopropylethyl]-2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methylpteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-6-[[4-(ethylsulfonimidoyl)phenyl]methylamino]-4-methyl-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one;2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(5-methylsulfonylpyrazin-2-yl)methylamino]-8-[(2S)-1,1,1-trifluoropropan-2-yl]pteridin-7-one
CID 157127545

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one?
The IUPAC name of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one (CID 139437580) is 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one.
What is the SMILES notation for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one?
The canonical SMILES for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one is CCCn1c(=O)c(NCC2CCN(S(C)(=O)=O)CC2)nc2c(C)nc(-c3c(C)ncnc3C3CC3)nc21.
What is the InChIKey of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one?
The InChIKey is QELKPRKRVZRLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N8O3S/c1-5-10-33-24-20(16(3)29-22(31-24)19-15(2)27-14-28-21(19)18-6-7-18)30-23(25(33)34)26-13-17-8-11-32(12-9-17)37(4,35)36/h14,17-18H,5-13H2,1-4H3,(H,26,30).
What are the key properties of 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one?
2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one has a molecular weight of 526.67 g/mol, XLogP of 2.63, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropyl-6-methylpyrimidin-5-yl)-4-methyl-6-[(1-methylsulfonylpiperidin-4-yl)methylamino]-8-propylpteridin-7-one is sourced from PubChem (CID 139437580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).