7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

C24H24FN5O4S — CID 177381906

IUPAC7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIInChI=1S/C24H24FN5O4S/c1-28-23(31)20-21(26-18-9-7-17(25)8-10-18)30(14-16-5-11-19(12-6-16)35(2,33)34)27-22(20)29(24(28)32)13-15-3-4-15/h5-12,15,26H,3-4,13-14H2,1-2H3
InChIKeyQXOHVSCKKYMLSW-UHFFFAOYSA-N
MW497.55 g/mol
LogP2.64
Rot. Bonds7

About 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione

7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 177381906) has the molecular formula C24H24FN5O4S and a molecular weight of 497.55 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID177381906
Molecular FormulaC24H24FN5O4S
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESCn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O
InChIInChI=1S/C24H24FN5O4S/c1-28-23(31)20-21(26-18-9-7-17(25)8-10-18)30(14-16-5-11-19(12-6-16)35(2,33)34)27-22(20)29(24(28)32)13-15-3-4-15/h5-12,15,26H,3-4,13-14H2,1-2H3
InChIKeyQXOHVSCKKYMLSW-UHFFFAOYSA-N
XLogP2.64
TPSA107.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 177381906) is 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is Cn1c(=O)c2c(Nc3ccc(F)cc3)n(Cc3ccc(S(C)(=O)=O)cc3)nc2n(CC2CC2)c1=O.
What is the InChIKey of 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is QXOHVSCKKYMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4S/c1-28-23(31)20-21(26-18-9-7-17(25)8-10-18)30(14-16-5-11-19(12-6-16)35(2,33)34)27-22(20)29(24(28)32)13-15-3-4-15/h5-12,15,26H,3-4,13-14H2,1-2H3.
What are the key properties of 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione?
7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 497.55 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-3-(4-fluoroanilino)-5-methyl-2-[(4-methylsulfonylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 177381906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).