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

C28H31N5O2S — CID 45487842

IUPAC[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C28H31N5O2S/c1-2-23-19-24-25(30-28(29-13-6-18-34)31-26(24)36-23)32-14-16-33(17-15-32)27(35)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,34H,2,6,13-18H2,1H3,(H,29,30,31)
InChIKeyODBHJHKECUFQQM-UHFFFAOYSA-N
MW501.66 g/mol
LogP4.68
Rot. Bonds8

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

[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (PubChem CID 45487842) has the molecular formula C28H31N5O2S and a molecular weight of 501.66 g/mol. Its IUPAC name is [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
PubChem CID45487842
Molecular FormulaC28H31N5O2S
Molecular Weight501.66 g/mol
Exact Mass501.22
IUPAC Name[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCCO)nc2s1
InChIInChI=1S/C28H31N5O2S/c1-2-23-19-24-25(30-28(29-13-6-18-34)31-26(24)36-23)32-14-16-33(17-15-32)27(35)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,34H,2,6,13-18H2,1H3,(H,29,30,31)
InChIKeyODBHJHKECUFQQM-UHFFFAOYSA-N
XLogP4.68
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.66
LogP ≤ 54.68
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

Thieno[2,3-d]pyrimidine, 21c
CID 11290334
Thieno[2,3-d]pyrimidine, 21a
CID 11415286
N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 4162441
1-(4-(6-Ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)-2-phenylethanone
CID 9969173
Biphenyl-4-yl(4-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 10202847
(R)-biphenyl-4-yl(4-(2-(2,3-dihydroxypropylamino)-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11670815
3-(4-(4-(Biphenylcarbonyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-ylamino)propanoic acid
CID 11950159
3-(3-(4-(4-(Biphenylcarbonyl)piperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 11950687
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypyrrolidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11955421
Biphenyl-4-yl(4-(6-ethyl-2-(piperazin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 11955422
(E)-4-(dimethylamino)-1-[3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]but-2-en-1-one
CID 49788492

Frequently Asked Questions

What is the IUPAC name of [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone (CID 45487842) is [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NCCCO)nc2s1.
What is the InChIKey of [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is ODBHJHKECUFQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O2S/c1-2-23-19-24-25(30-28(29-13-6-18-34)31-26(24)36-23)32-14-16-33(17-15-32)27(35)22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12,19,34H,2,6,13-18H2,1H3,(H,29,30,31).
What are the key properties of [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone?
[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 501.66 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 45487842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).