N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

C21H22F6N6OS — CID 16902165

IUPACN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H22F6N6OS/c1-4-35-19-31-16(30-11(2)3)15-10-29-33(17(15)32-19)6-5-28-18(34)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h7-11H,4-6H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyVDDQRONZWXZTOM-UHFFFAOYSA-N
MW520.50 g/mol
LogP5.23
Rot. Bonds8

About N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide

N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 16902165) has the molecular formula C21H22F6N6OS and a molecular weight of 520.50 g/mol. Its IUPAC name is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID16902165
Molecular FormulaC21H22F6N6OS
Molecular Weight520.50 g/mol
Exact Mass520.15
IUPAC NameN-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H22F6N6OS/c1-4-35-19-31-16(30-11(2)3)15-10-29-33(17(15)32-19)6-5-28-18(34)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h7-11H,4-6H2,1-3H3,(H,28,34)(H,30,31,32)
InChIKeyVDDQRONZWXZTOM-UHFFFAOYSA-N
XLogP5.23
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide (CID 16902165) is N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is CCSc1nc(NC(C)C)c2cnn(CCNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2n1.
What is the InChIKey of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is VDDQRONZWXZTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F6N6OS/c1-4-35-19-31-16(30-11(2)3)15-10-29-33(17(15)32-19)6-5-28-18(34)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27/h7-11H,4-6H2,1-3H3,(H,28,34)(H,30,31,32).
What are the key properties of N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide?
N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 520.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-ethylsulfanyl-4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 16902165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).