N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

C19H21F3N6OS — CID 16900841

IUPACN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6OS/c1-3-7-23-15-14-11-25-28(16(14)27-18(26-15)30-2)9-8-24-17(29)12-5-4-6-13(10-12)19(20,21)22/h4-6,10-11H,3,7-9H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyMGKUKEAKOMUMDD-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.82
Rot. Bonds8

About N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide

N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16900841) has the molecular formula C19H21F3N6OS and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID16900841
Molecular FormulaC19H21F3N6OS
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC NameN-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H21F3N6OS/c1-3-7-23-15-14-11-25-28(16(14)27-18(26-15)30-2)9-8-24-17(29)12-5-4-6-13(10-12)19(20,21)22/h4-6,10-11H,3,7-9H2,1-2H3,(H,24,29)(H,23,26,27)
InChIKeyMGKUKEAKOMUMDD-UHFFFAOYSA-N
XLogP3.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 16900841) is N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is CCCNc1nc(SC)nc2c1cnn2CCNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is MGKUKEAKOMUMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6OS/c1-3-7-23-15-14-11-25-28(16(14)27-18(26-15)30-2)9-8-24-17(29)12-5-4-6-13(10-12)19(20,21)22/h4-6,10-11H,3,7-9H2,1-2H3,(H,24,29)(H,23,26,27).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.48 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-methylsulfanyl-4-(propylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16900841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).