4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H22N6O5S — CID 24962582

IUPAC4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc(OC)c1OC
InChIInChI=1S/C18H22N6O5S/c1-27-11-7-10(8-12(28-2)14(11)29-3)20-18-21-15(19-9-5-6-9)13-16(22-18)23-24-17(13)30(4,25)26/h7-9H,5-6H2,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyIMGFSINZMBFRSE-UHFFFAOYSA-N
MW434.48 g/mol
LogP2.10
Rot. Bonds8

About 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 24962582) has the molecular formula C18H22N6O5S and a molecular weight of 434.48 g/mol. Its IUPAC name is 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID24962582
Molecular FormulaC18H22N6O5S
Molecular Weight434.48 g/mol
Exact Mass434.14
IUPAC Name4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCOc1cc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc(OC)c1OC
InChIInChI=1S/C18H22N6O5S/c1-27-11-7-10(8-12(28-2)14(11)29-3)20-18-21-15(19-9-5-6-9)13-16(22-18)23-24-17(13)30(4,25)26/h7-9H,5-6H2,1-4H3,(H3,19,20,21,22,23,24)
InChIKeyIMGFSINZMBFRSE-UHFFFAOYSA-N
XLogP2.10
TPSA140.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.48
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 24962582) is 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is COc1cc(Nc2nc(NC3CC3)c3c(S(C)(=O)=O)[nH]nc3n2)cc(OC)c1OC.
What is the InChIKey of 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is IMGFSINZMBFRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5S/c1-27-11-7-10(8-12(28-2)14(11)29-3)20-18-21-15(19-9-5-6-9)13-16(22-18)23-24-17(13)30(4,25)26/h7-9H,5-6H2,1-4H3,(H3,19,20,21,22,23,24).
What are the key properties of 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 434.48 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 24962582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).