[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone

C26H28N6O4S — CID 69379504

IUPAC[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5cncnc5)cc4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C26H28N6O4S/c1-2-21-11-22-23(29-26(30-24(22)37-21)36-15-20(34)14-33)31-7-9-32(10-8-31)25(35)18-5-3-17(4-6-18)19-12-27-16-28-13-19/h3-6,11-13,16,20,33-34H,2,7-10,14-15H2,1H3/t20-/m1/s1
InChIKeyXGZKZBQLAVKAGN-HXUWFJFHSA-N
MW520.62 g/mol
LogP2.41
Rot. Bonds8

About [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone

[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone (PubChem CID 69379504) has the molecular formula C26H28N6O4S and a molecular weight of 520.62 g/mol. Its IUPAC name is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
PubChem CID69379504
Molecular FormulaC26H28N6O4S
Molecular Weight520.62 g/mol
Exact Mass520.19
IUPAC Name[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5cncnc5)cc4)CC3)nc(OC[C@H](O)CO)nc2s1
InChIInChI=1S/C26H28N6O4S/c1-2-21-11-22-23(29-26(30-24(22)37-21)36-15-20(34)14-33)31-7-9-32(10-8-31)25(35)18-5-3-17(4-6-18)19-12-27-16-28-13-19/h3-6,11-13,16,20,33-34H,2,7-10,14-15H2,1H3/t20-/m1/s1
InChIKeyXGZKZBQLAVKAGN-HXUWFJFHSA-N
XLogP2.41
TPSA124.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.62
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone with MolForge

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Related Compounds

[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(2-phenylcyclopropyl)methanone
CID 69377940
2-(3,4-difluorophenyl)-1-[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 69377903
[4-(4-chlorophenyl)phenyl]-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062703
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethyl-5,6-dihydrothieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone
CID 143267153
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
(4-aminophenyl)-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 21062733
[4-[6-ethyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 11955425
[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 39073313
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-hydroxypropanamide;N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-methoxypropanamide
CID 162156720
methyl 2-[4-[4-(4-carbamoylbenzoyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763760

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone?
The IUPAC name of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone (CID 69379504) is [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone.
What is the SMILES notation for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone?
The canonical SMILES for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5cncnc5)cc4)CC3)nc(OC[C@H](O)CO)nc2s1.
What is the InChIKey of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone?
The InChIKey is XGZKZBQLAVKAGN-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28N6O4S/c1-2-21-11-22-23(29-26(30-24(22)37-21)36-15-20(34)14-33)31-7-9-32(10-8-31)25(35)18-5-3-17(4-6-18)19-12-27-16-28-13-19/h3-6,11-13,16,20,33-34H,2,7-10,14-15H2,1H3/t20-/m1/s1.
What are the key properties of [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone?
[4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone has a molecular weight of 520.62 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2R)-2,3-dihydroxypropoxy]-6-ethylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-pyrimidin-5-ylphenyl)methanone is sourced from PubChem (CID 69379504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).