2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

C21H25N5O2S2 — CID 46572840

IUPAC2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1sc2nc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)nc(N)c2c1C
InChIInChI=1S/C21H25N5O2S2/c1-12-13(2)29-20-17(12)18(22)24-21(25-20)30-14(3)19(27)23-15-4-6-16(7-5-15)26-8-10-28-11-9-26/h4-7,14H,8-11H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyREEJXVZQIOTXNH-UHFFFAOYSA-N
MW443.60 g/mol
LogP3.85
Rot. Bonds5

About 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (PubChem CID 46572840) has the molecular formula C21H25N5O2S2 and a molecular weight of 443.60 g/mol. Its IUPAC name is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
PubChem CID46572840
Molecular FormulaC21H25N5O2S2
Molecular Weight443.60 g/mol
Exact Mass443.14
IUPAC Name2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide
SMILESCc1sc2nc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)nc(N)c2c1C
InChIInChI=1S/C21H25N5O2S2/c1-12-13(2)29-20-17(12)18(22)24-21(25-20)30-14(3)19(27)23-15-4-6-16(7-5-15)26-8-10-28-11-9-26/h4-7,14H,8-11H2,1-3H3,(H,23,27)(H2,22,24,25)
InChIKeyREEJXVZQIOTXNH-UHFFFAOYSA-N
XLogP3.85
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.60
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46572885
(2S)-2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2127030
(2R)-N-(4-morpholin-4-ylphenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 7257254
(2R)-N-(4-morpholin-4-ylphenyl)-2-phenylsulfanylpropanamide
CID 2079704
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]-N-phenylpropanamide
CID 650940
(2S)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 2125020
(2S)-N-(4-morpholin-4-ylphenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 7990405
2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 43024330
(2S)-2-[(3-cyano-4,5,6-trimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 7491528
4,6-dimethyl-2-[1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]sulfanylpyridine-3-carboxamide
CID 17445744
2-amino-N-(4-morpholin-4-ylphenyl)propanamide
CID 60638930
N-(4-morpholin-4-ylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 17442128

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide (CID 46572840) is 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is Cc1sc2nc(SC(C)C(=O)Nc3ccc(N4CCOCC4)cc3)nc(N)c2c1C.
What is the InChIKey of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
The InChIKey is REEJXVZQIOTXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S2/c1-12-13(2)29-20-17(12)18(22)24-21(25-20)30-14(3)19(27)23-15-4-6-16(7-5-15)26-8-10-28-11-9-26/h4-7,14H,8-11H2,1-3H3,(H,23,27)(H2,22,24,25).
What are the key properties of 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide?
2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide has a molecular weight of 443.60 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 46572840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).