7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one

C22H24F3N9O3S — CID 177381402

IUPAC7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C(F)(F)F)CC1)c(=O)n2C
InChIInChI=1S/C22H24F3N9O3S/c1-13-8-16(14-9-28-31(2)12-14)26-10-17(13)29-20-27-11-18-19(30-20)34(21(35)32(18)3)15-4-6-33(7-5-15)38(36,37)22(23,24)25/h8-12,15H,4-7H2,1-3H3,(H,27,29,30)
InChIKeyVTUCNUWMASBFAM-UHFFFAOYSA-N
MW551.56 g/mol
LogP2.46
Rot. Bonds5

About 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one

7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one (PubChem CID 177381402) has the molecular formula C22H24F3N9O3S and a molecular weight of 551.56 g/mol. Its IUPAC name is 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one.

Molecular Properties

Compound Name7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one
PubChem CID177381402
Molecular FormulaC22H24F3N9O3S
Molecular Weight551.56 g/mol
Exact Mass551.17
IUPAC Name7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one
SMILESCc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C(F)(F)F)CC1)c(=O)n2C
InChIInChI=1S/C22H24F3N9O3S/c1-13-8-16(14-9-28-31(2)12-14)26-10-17(13)29-20-27-11-18-19(30-20)34(21(35)32(18)3)15-4-6-33(7-5-15)38(36,37)22(23,24)25/h8-12,15H,4-7H2,1-3H3,(H,27,29,30)
InChIKeyVTUCNUWMASBFAM-UHFFFAOYSA-N
XLogP2.46
TPSA132.83 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one?
The IUPAC name of 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one (CID 177381402) is 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one.
What is the SMILES notation for 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one?
The canonical SMILES for 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one is Cc1cc(-c2cnn(C)c2)ncc1Nc1ncc2c(n1)n(C1CCN(S(=O)(=O)C(F)(F)F)CC1)c(=O)n2C.
What is the InChIKey of 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one?
The InChIKey is VTUCNUWMASBFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N9O3S/c1-13-8-16(14-9-28-31(2)12-14)26-10-17(13)29-20-27-11-18-19(30-20)34(21(35)32(18)3)15-4-6-33(7-5-15)38(36,37)22(23,24)25/h8-12,15H,4-7H2,1-3H3,(H,27,29,30).
What are the key properties of 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one?
7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one has a molecular weight of 551.56 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-2-[[4-methyl-6-(1-methylpyrazol-4-yl)-3-pyridinyl]amino]-9-[1-(trifluoromethylsulfonyl)piperidin-4-yl]purin-8-one is sourced from PubChem (CID 177381402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).