1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

C23H29N5O2S — CID 11950156

IUPAC1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C23H29N5O2S/c1-2-18-16-19-21(25-23(24-9-6-14-29)26-22(19)31-18)28-12-10-27(11-13-28)20(30)15-17-7-4-3-5-8-17/h3-5,7-8,16,29H,2,6,9-15H2,1H3,(H,24,25,26)
InChIKeyZLJAHKREDKIVKC-UHFFFAOYSA-N
MW439.59 g/mol
LogP2.94
Rot. Bonds8

About 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone

1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (PubChem CID 11950156) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
PubChem CID11950156
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
SMILESCCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C23H29N5O2S/c1-2-18-16-19-21(25-23(24-9-6-14-29)26-22(19)31-18)28-12-10-27(11-13-28)20(30)15-17-7-4-3-5-8-17/h3-5,7-8,16,29H,2,6,9-15H2,1H3,(H,24,25,26)
InChIKeyZLJAHKREDKIVKC-UHFFFAOYSA-N
XLogP2.94
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[6-ethyl-2-(furan-2-ylmethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950157
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 91562672
1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-phenylphenyl)ethanone
CID 21062631
[4-[2-(3-hydroxypropylamino)-6-methylthieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(5-phenyl-2-pyridinyl)methanone
CID 143300611
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872
N-[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]-2-aminoacetamide
CID 91124246
benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
CID 69242807
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
1-[4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 39073089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone (CID 11950156) is 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is CCc1cc2c(N3CCN(C(=O)Cc4ccccc4)CC3)nc(NCCCO)nc2s1.
What is the InChIKey of 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
The InChIKey is ZLJAHKREDKIVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S/c1-2-18-16-19-21(25-23(24-9-6-14-29)26-22(19)31-18)28-12-10-27(11-13-28)20(30)15-17-7-4-3-5-8-17/h3-5,7-8,16,29H,2,6,9-15H2,1H3,(H,24,25,26).
What are the key properties of 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone?
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone has a molecular weight of 439.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 11950156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).