2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

C23H20ClN7OS — CID 59130336

IUPAC2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C23H20ClN7OS/c24-17-12-16(2-4-20(17)31-6-8-32-9-7-31)27-23-28-19-5-10-33-21(19)22(29-23)26-15-1-3-18-14(11-15)13-25-30-18/h1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29)
InChIKeyPBHKWIHPJIOQFN-UHFFFAOYSA-N
MW477.98 g/mol
LogP5.54
Rot. Bonds5

About 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130336) has the molecular formula C23H20ClN7OS and a molecular weight of 477.98 g/mol. Its IUPAC name is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130336
Molecular FormulaC23H20ClN7OS
Molecular Weight477.98 g/mol
Exact Mass477.11
IUPAC Name2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESClc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C23H20ClN7OS/c24-17-12-16(2-4-20(17)31-6-8-32-9-7-31)27-23-28-19-5-10-33-21(19)22(29-23)26-15-1-3-18-14(11-15)13-25-30-18/h1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29)
InChIKeyPBHKWIHPJIOQFN-UHFFFAOYSA-N
XLogP5.54
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-N-(3-chloro-4-morpholin-4-ylphenyl)-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

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130336) is 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is Clc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1.
What is the InChIKey of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is PBHKWIHPJIOQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN7OS/c24-17-12-16(2-4-20(17)31-6-8-32-9-7-31)27-23-28-19-5-10-33-21(19)22(29-23)26-15-1-3-18-14(11-15)13-25-30-18/h1-5,10-13H,6-9H2,(H,25,30)(H2,26,27,28,29).
What are the key properties of 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 477.98 g/mol, XLogP of 5.54, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-morpholin-4-ylphenyl)-4-N-(1H-indazol-5-yl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).