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

C20H23N7OS — CID 59130335

IUPAC4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(NCCCN3CCOCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C20H23N7OS/c1(6-27-7-9-28-10-8-27)5-21-20-24-17-4-11-29-18(17)19(25-20)23-15-2-3-16-14(12-15)13-22-26-16/h2-4,11-13H,1,5-10H2,(H,22,26)(H2,21,23,24,25)
InChIKeyXSIVZELDUJDWSX-UHFFFAOYSA-N
MW409.52 g/mol
LogP3.45
Rot. Bonds7

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

4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 59130335) has the molecular formula C20H23N7OS and a molecular weight of 409.52 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID59130335
Molecular FormulaC20H23N7OS
Molecular Weight409.52 g/mol
Exact Mass409.17
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESc1cc2nc(NCCCN3CCOCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1
InChIInChI=1S/C20H23N7OS/c1(6-27-7-9-28-10-8-27)5-21-20-24-17-4-11-29-18(17)19(25-20)23-15-2-3-16-14(12-15)13-22-26-16/h2-4,11-13H,1,5-10H2,(H,22,26)(H2,21,23,24,25)
InChIKeyXSIVZELDUJDWSX-UHFFFAOYSA-N
XLogP3.45
TPSA90.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 59130335) is 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine is c1cc2nc(NCCCN3CCOCC3)nc(Nc3ccc4[nH]ncc4c3)c2s1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is XSIVZELDUJDWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7OS/c1(6-27-7-9-28-10-8-27)5-21-20-24-17-4-11-29-18(17)19(25-20)23-15-2-3-16-14(12-15)13-22-26-16/h2-4,11-13H,1,5-10H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 409.52 g/mol, XLogP of 3.45, 7 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-morpholin-4-ylpropyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 59130335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).