N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide

C23H22FN5O3S — CID 24601310

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H22FN5O3S/c1-14(22(30)25-11-15-4-9-19(31-2)20(10-15)32-3)33-23-18-12-28-29(21(18)26-13-27-23)17-7-5-16(24)6-8-17/h4-10,12-14H,11H2,1-3H3,(H,25,30)
InChIKeyTWBWFAKANAJGAJ-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.77
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide (PubChem CID 24601310) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
PubChem CID24601310
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC
InChIInChI=1S/C23H22FN5O3S/c1-14(22(30)25-11-15-4-9-19(31-2)20(10-15)32-3)33-23-18-12-28-29(21(18)26-13-27-23)17-7-5-16(24)6-8-17/h4-10,12-14H,11H2,1-3H3,(H,25,30)
InChIKeyTWBWFAKANAJGAJ-UHFFFAOYSA-N
XLogP3.77
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 661599
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CID 3937211
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CID 70682836
CID 70682836
CID 70687067
CID 70687067
CID 70695458
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CID 1150213
CID 1150213
CID 3508116
CID 3508116
CID 1304420
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CID 645541
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CID 654294
CID 654294

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide (CID 24601310) is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide is COc1ccc(CNC(=O)C(C)Sc2ncnc3c2cnn3-c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
The InChIKey is TWBWFAKANAJGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-14(22(30)25-11-15-4-9-19(31-2)20(10-15)32-3)33-23-18-12-28-29(21(18)26-13-27-23)17-7-5-16(24)6-8-17/h4-10,12-14H,11H2,1-3H3,(H,25,30).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide has a molecular weight of 467.53 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanamide is sourced from PubChem (CID 24601310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).