6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

C24H26F3N7O — CID 155414728

IUPAC6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCn1ncc2c(Nc3ccc(OC(F)(F)CF)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIInChI=1S/C24H26F3N7O/c1-3-34-21-19(13-30-34)20(31-17-9-11-18(12-10-17)35-24(26,27)14-25)32-22(33-21)29-15-23(2,28)16-7-5-4-6-8-16/h4-13H,3,14-15,28H2,1-2H3,(H2,29,31,32,33)
InChIKeySZMOZVPTGLOSAX-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.82
Rot. Bonds10

About 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine

6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 155414728) has the molecular formula C24H26F3N7O and a molecular weight of 485.51 g/mol. Its IUPAC name is 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID155414728
Molecular FormulaC24H26F3N7O
Molecular Weight485.51 g/mol
Exact Mass485.22
IUPAC Name6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCn1ncc2c(Nc3ccc(OC(F)(F)CF)cc3)nc(NCC(C)(N)c3ccccc3)nc21
InChIInChI=1S/C24H26F3N7O/c1-3-34-21-19(13-30-34)20(31-17-9-11-18(12-10-17)35-24(26,27)14-25)32-22(33-21)29-15-23(2,28)16-7-5-4-6-8-16/h4-13H,3,14-15,28H2,1-2H3,(H2,29,31,32,33)
InChIKeySZMOZVPTGLOSAX-UHFFFAOYSA-N
XLogP4.82
TPSA102.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 155414728) is 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is CCn1ncc2c(Nc3ccc(OC(F)(F)CF)cc3)nc(NCC(C)(N)c3ccccc3)nc21.
What is the InChIKey of 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is SZMOZVPTGLOSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O/c1-3-34-21-19(13-30-34)20(31-17-9-11-18(12-10-17)35-24(26,27)14-25)32-22(33-21)29-15-23(2,28)16-7-5-4-6-8-16/h4-13H,3,14-15,28H2,1-2H3,(H2,29,31,32,33).
What are the key properties of 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine?
6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 485.51 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-amino-2-phenylpropyl)-1-ethyl-4-N-[4-(1,1,2-trifluoroethoxy)phenyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 155414728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).