N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

C17H18ClN5O2S — CID 51319890

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ncnc2c1cnn2C
InChIInChI=1S/C17H18ClN5O2S/c1-9-5-13(14(25-4)6-12(9)18)22-16(24)10(2)26-17-11-7-21-23(3)15(11)19-8-20-17/h5-8,10H,1-4H3,(H,22,24)
InChIKeyLGFXHJWHSUYUQF-UHFFFAOYSA-N
MW391.88 g/mol
LogP3.45
Rot. Bonds5

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (PubChem CID 51319890) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
PubChem CID51319890
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ncnc2c1cnn2C
InChIInChI=1S/C17H18ClN5O2S/c1-9-5-13(14(25-4)6-12(9)18)22-16(24)10(2)26-17-11-7-21-23(3)15(11)19-8-20-17/h5-8,10H,1-4H3,(H,22,24)
InChIKeyLGFXHJWHSUYUQF-UHFFFAOYSA-N
XLogP3.45
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide
CID 51319780
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 23914557
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 84919661
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanamide
CID 43018016
(2S)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888624
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-(3,4-dimethylphenyl)-6-oxopyridazin-3-yl]sulfanylpropanamide
CID 46383711
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55419970
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
N-(4-chloro-2-methoxy-5-methylphenyl)-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide (CID 51319890) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is COc1cc(Cl)c(C)cc1NC(=O)C(C)Sc1ncnc2c1cnn2C.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
The InChIKey is LGFXHJWHSUYUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-9-5-13(14(25-4)6-12(9)18)22-16(24)10(2)26-17-11-7-21-23(3)15(11)19-8-20-17/h5-8,10H,1-4H3,(H,22,24).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide has a molecular weight of 391.88 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanamide is sourced from PubChem (CID 51319890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).