4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide

C15H18FN7O2S — CID 156539056

IUPAC4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide
SMILESCCNc1nc(NCc2ccc(S(N)(=O)=O)cc2F)c2cnn(C)c2n1
InChIInChI=1S/C15H18FN7O2S/c1-3-18-15-21-13(11-8-20-23(2)14(11)22-15)19-7-9-4-5-10(6-12(9)16)26(17,24)25/h4-6,8H,3,7H2,1-2H3,(H2,17,24,25)(H2,18,19,21,22)
InChIKeyMRYHRQUDJVXJRQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.19
Rot. Bonds6

About 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide

4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide (PubChem CID 156539056) has the molecular formula C15H18FN7O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide
PubChem CID156539056
Molecular FormulaC15H18FN7O2S
Molecular Weight379.42 g/mol
Exact Mass379.12
IUPAC Name4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide
SMILESCCNc1nc(NCc2ccc(S(N)(=O)=O)cc2F)c2cnn(C)c2n1
InChIInChI=1S/C15H18FN7O2S/c1-3-18-15-21-13(11-8-20-23(2)14(11)22-15)19-7-9-4-5-10(6-12(9)16)26(17,24)25/h4-6,8H,3,7H2,1-2H3,(H2,17,24,25)(H2,18,19,21,22)
InChIKeyMRYHRQUDJVXJRQ-UHFFFAOYSA-N
XLogP1.19
TPSA127.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

6-N-(2-aminoethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414497
6-N-ethyl-1-methyl-4-N-[(2-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine;hydrochloride
CID 146059695
6-N-(2-amino-2-phenylethyl)-4-N-[(2,4-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414644
4-[[[6-(2-aminoethylsulfanyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]benzenesulfonamide
CID 156539668
6-N-(3,4-difluorophenyl)-4-N-ethyl-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 134158228
6-N-[(2-fluorophenyl)methyl]-1-methyl-4-N-(2-methylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 25191919
3-methoxy-4-[[(1-methylpyrazolo[3,4-b]pyridin-4-yl)amino]methyl]benzenesulfonamide
CID 156538960
4-N-benzyl-1-methyl-6-N-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216335
4-[[[6-(diethylamino)-1-methylpyrazolo[5,4-b]pyridin-4-yl]amino]methyl]benzenesulfonamide
CID 156539103
6-N-(2-aminoethyl)-4-N-(1-benzofuran-5-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 155414269
4-N-[(2,5-dimethoxyphenyl)methyl]-6-N,1-dimethylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 50795295
4-N-benzyl-6-N-(3-fluorophenyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 8547337

Frequently Asked Questions

What is the IUPAC name of 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide (CID 156539056) is 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide is CCNc1nc(NCc2ccc(S(N)(=O)=O)cc2F)c2cnn(C)c2n1.
What is the InChIKey of 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide?
The InChIKey is MRYHRQUDJVXJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN7O2S/c1-3-18-15-21-13(11-8-20-23(2)14(11)22-15)19-7-9-4-5-10(6-12(9)16)26(17,24)25/h4-6,8H,3,7H2,1-2H3,(H2,17,24,25)(H2,18,19,21,22).
What are the key properties of 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide?
4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide has a molecular weight of 379.42 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6-(ethylamino)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 156539056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).