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

C24H23N7OS — CID 70931520

IUPAC4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C24H23N7OS/c1-15-12-17(3-5-21(15)31-7-9-32-10-8-31)27-24-28-20-6-11-33-22(20)23(29-24)26-18-2-4-19-16(13-18)14-25-30-19/h2-6,11-14H,7-10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyDYIDIMNWTHFEBU-UHFFFAOYSA-N
MW457.56 g/mol
LogP5.20
Rot. Bonds5

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

4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 70931520) has the molecular formula C24H23N7OS and a molecular weight of 457.56 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID70931520
Molecular FormulaC24H23N7OS
Molecular Weight457.56 g/mol
Exact Mass457.17
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1
InChIInChI=1S/C24H23N7OS/c1-15-12-17(3-5-21(15)31-7-9-32-10-8-31)27-24-28-20-6-11-33-22(20)23(29-24)26-18-2-4-19-16(13-18)14-25-30-19/h2-6,11-14H,7-10H2,1H3,(H,25,30)(H2,26,27,28,29)
InChIKeyDYIDIMNWTHFEBU-UHFFFAOYSA-N
XLogP5.20
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 70931520) is 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is Cc1cc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)ccc1N1CCOCC1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DYIDIMNWTHFEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS/c1-15-12-17(3-5-21(15)31-7-9-32-10-8-31)27-24-28-20-6-11-33-22(20)23(29-24)26-18-2-4-19-16(13-18)14-25-30-19/h2-6,11-14H,7-10H2,1H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 457.56 g/mol, XLogP of 5.20, 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-(3-methyl-4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 70931520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).