2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C19H17F3N10S+2 — CID 58988162

IUPAC2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESC[n+]1c(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n[n+](C2CC2)n1C(F)(F)F
InChIInChI=1S/C19H15F3N10S/c1-30-18(29-31(12-3-4-12)32(30)19(20,21)22)27-17-25-14-6-7-33-15(14)16(26-17)24-11-2-5-13-10(8-11)9-23-28-13/h2,5-9,12H,3-4H2,1H3,(H,25,26,27,29)/p+2
InChIKeyYULFJGNYGOQUPK-UHFFFAOYSA-P
MW474.48 g/mol
LogP3.17
Rot. Bonds5

About 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 58988162) has the molecular formula C19H17F3N10S+2 and a molecular weight of 474.48 g/mol. Its IUPAC name is 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID58988162
Molecular FormulaC19H17F3N10S+2
Molecular Weight474.48 g/mol
Exact Mass474.13
IUPAC Name2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESC[n+]1c(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n[n+](C2CC2)n1C(F)(F)F
InChIInChI=1S/C19H15F3N10S/c1-30-18(29-31(12-3-4-12)32(30)19(20,21)22)27-17-25-14-6-7-33-15(14)16(26-17)24-11-2-5-13-10(8-11)9-23-28-13/h2,5-9,12H,3-4H2,1H3,(H,25,26,27,29)/p+2
InChIKeyYULFJGNYGOQUPK-UHFFFAOYSA-P
XLogP3.17
TPSA104.10 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Related Compounds

(1H-Indol-5-yl)-(6-thiophen-2-yl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382853
CID 49830886
CID 49830886
6-N-imidazol-1-yl-4-N-(1H-indol-5-yl)-6-N-(3-phenylpropyl)thieno[3,2-d]pyrimidine-4,6-diamine
CID 44316744
6-N-(2-anilinoethyl)-4-N-(1H-indol-5-yl)-6-N-pyrrol-1-ylthieno[3,2-d]pyrimidine-4,6-diamine
CID 44316765
Methyl-thiophen-3-ylmethyl-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-yl}-amine
CID 10502988
Methyl-thiophen-2-ylmethyl-{1-[3-(5-[1,2,4]triazol-4-yl-1H-indol-3-yl)-propyl]-piperidin-4-yl}-amine
CID 10717709
2-[(1S,5R)-6-amino-3-azabicyclo[3.1.0]hexan-3-yl]-N-(5-cyclopropyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 15953852
(1H-Indazol-5-yl)-(6-phenyl-thieno[3,2-d]pyrimidin-4-yl)-amine
CID 18382857
N2-(4-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44564787
N2-(3-(benzo[d]thiazol-2-yl)phenyl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 44565013
N4-(3-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)pyrimidine-2,4-diamine
CID 46224695
2-(4-aminopiperidin-1-yl)-N-(5-phenyl-1H-pyrazol-3-yl)thieno[3,2-d]pyrimidin-4-amine
CID 122178549

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 58988162) is 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is C[n+]1c(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)n[n+](C2CC2)n1C(F)(F)F.
What is the InChIKey of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is YULFJGNYGOQUPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C19H15F3N10S/c1-30-18(29-31(12-3-4-12)32(30)19(20,21)22)27-17-25-14-6-7-33-15(14)16(26-17)24-11-2-5-13-10(8-11)9-23-28-13/h2,5-9,12H,3-4H2,1H3,(H,25,26,27,29)/p+2.
What are the key properties of 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 474.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-cyclopropyl-1-methyl-2-(trifluoromethyl)tetrazole-1,3-diium-5-yl]-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 58988162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).