4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C23H15F3N8S — CID 10195796

IUPAC4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccnn1-c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C23H15F3N8S/c24-23(25,26)19-7-9-28-34(19)16-4-1-14(2-5-16)30-22-31-18-8-10-35-20(18)21(32-22)29-15-3-6-17-13(11-15)12-27-33-17/h1-12H,(H,27,33)(H2,29,30,31,32)
InChIKeyMXSNODXSWLCMJB-UHFFFAOYSA-N
MW492.49 g/mol
LogP6.26
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10195796) has the molecular formula C23H15F3N8S and a molecular weight of 492.49 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10195796
Molecular FormulaC23H15F3N8S
Molecular Weight492.49 g/mol
Exact Mass492.11
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1ccnn1-c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C23H15F3N8S/c24-23(25,26)19-7-9-28-34(19)16-4-1-14(2-5-16)30-22-31-18-8-10-35-20(18)21(32-22)29-15-3-6-17-13(11-15)12-27-33-17/h1-12H,(H,27,33)(H2,29,30,31,32)
InChIKeyMXSNODXSWLCMJB-UHFFFAOYSA-N
XLogP6.26
TPSA96.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 10195796) is 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is FC(F)(F)c1ccnn1-c1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is MXSNODXSWLCMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N8S/c24-23(25,26)19-7-9-28-34(19)16-4-1-14(2-5-16)30-22-31-18-8-10-35-20(18)21(32-22)29-15-3-6-17-13(11-15)12-27-33-17/h1-12H,(H,27,33)(H2,29,30,31,32).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 492.49 g/mol, XLogP of 6.26, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10195796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).