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

C23H21N7OS — CID 10127420

IUPAC4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C23H21N7OS/c1-4-18(30-8-10-31-11-9-30)5-2-16(1)26-23-27-20-7-12-32-21(20)22(28-23)25-17-3-6-19-15(13-17)14-24-29-19/h1-7,12-14H,8-11H2,(H,24,29)(H2,25,26,27,28)
InChIKeyLPFDOSZJNVVLNZ-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.89
Rot. Bonds5

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

4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10127420) has the molecular formula C23H21N7OS and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10127420
Molecular FormulaC23H21N7OS
Molecular Weight443.54 g/mol
Exact Mass443.15
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C23H21N7OS/c1-4-18(30-8-10-31-11-9-30)5-2-16(1)26-23-27-20-7-12-32-21(20)22(28-23)25-17-3-6-19-15(13-17)14-24-29-19/h1-7,12-14H,8-11H2,(H,24,29)(H2,25,26,27,28)
InChIKeyLPFDOSZJNVVLNZ-UHFFFAOYSA-N
XLogP4.89
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.89
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-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 10127420) is 4-N-(1H-indazol-5-yl)-2-N-(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-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1cc2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3ccc4[nH]ncc4c3)c2s1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is LPFDOSZJNVVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7OS/c1-4-18(30-8-10-31-11-9-30)5-2-16(1)26-23-27-20-7-12-32-21(20)22(28-23)25-17-3-6-19-15(13-17)14-24-29-19/h1-7,12-14H,8-11H2,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 443.54 g/mol, XLogP of 4.89, 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-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10127420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).