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

C19H21F3N6OS — CID 16900987

IUPACN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C19H21F3N6OS/c1-11(2)25-15-14-10-24-28(16(14)27-18(26-15)30-3)8-7-23-17(29)12-5-4-6-13(9-12)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H,23,29)(H,25,26,27)
InChIKeyVTXAIOJRSNFNQI-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.82
Rot. Bonds7

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

N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 16900987) has the molecular formula C19H21F3N6OS and a molecular weight of 438.48 g/mol. Its IUPAC name is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID16900987
Molecular FormulaC19H21F3N6OS
Molecular Weight438.48 g/mol
Exact Mass438.14
IUPAC NameN-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide
SMILESCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C19H21F3N6OS/c1-11(2)25-15-14-10-24-28(16(14)27-18(26-15)30-3)8-7-23-17(29)12-5-4-6-13(9-12)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H,23,29)(H,25,26,27)
InChIKeyVTXAIOJRSNFNQI-UHFFFAOYSA-N
XLogP3.82
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide (CID 16900987) is N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is CSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is VTXAIOJRSNFNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N6OS/c1-11(2)25-15-14-10-24-28(16(14)27-18(26-15)30-3)8-7-23-17(29)12-5-4-6-13(9-12)19(20,21)22/h4-6,9-11H,7-8H2,1-3H3,(H,23,29)(H,25,26,27).
What are the key properties of N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-[6-methylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 438.48 g/mol, XLogP of 3.82, 7 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 16900987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).