3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol

C22H23N5O2S — CID 155567044

IUPAC3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2SCC3)c1
InChIInChI=1S/C22H23N5O2S/c28-18-3-1-2-16(14-18)23-21-20-19(8-13-30-20)25-22(26-21)24-15-4-6-17(7-5-15)27-9-11-29-12-10-27/h1-7,14,28H,8-13H2,(H2,23,24,25,26)
InChIKeyRGXSEFXUJCQYBH-UHFFFAOYSA-N
MW421.53 g/mol
LogP4.15
Rot. Bonds5

About 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol

3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 155567044) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID155567044
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2SCC3)c1
InChIInChI=1S/C22H23N5O2S/c28-18-3-1-2-16(14-18)23-21-20-19(8-13-30-20)25-22(26-21)24-15-4-6-17(7-5-15)27-9-11-29-12-10-27/h1-7,14,28H,8-13H2,(H2,23,24,25,26)
InChIKeyRGXSEFXUJCQYBH-UHFFFAOYSA-N
XLogP4.15
TPSA82.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 54.15
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 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 155567044) is 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2SCC3)c1.
What is the InChIKey of 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is RGXSEFXUJCQYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c28-18-3-1-2-16(14-18)23-21-20-19(8-13-30-20)25-22(26-21)24-15-4-6-17(7-5-15)27-9-11-29-12-10-27/h1-7,14,28H,8-13H2,(H2,23,24,25,26).
What are the key properties of 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol?
3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 421.53 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-morpholin-4-ylanilino)-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 155567044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).