2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate

C32H34N6O4S — CID 11950689

IUPAC2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2cc(CC)sc2n1
InChIInChI=1S/C32H34N6O4S/c1-4-25-20-26-27(34-31(35-28(26)43-25)36-32(41)33-14-19-42-30(40)21(2)3)37-15-17-38(18-16-37)29(39)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20H,2,4,14-19H2,1,3H3,(H2,33,34,35,36,41)
InChIKeyYBKZCALSLUOTJT-UHFFFAOYSA-N
MW598.73 g/mol
LogP5.12
Rot. Bonds9

About 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate

2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate (PubChem CID 11950689) has the molecular formula C32H34N6O4S and a molecular weight of 598.73 g/mol. Its IUPAC name is 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
PubChem CID11950689
Molecular FormulaC32H34N6O4S
Molecular Weight598.73 g/mol
Exact Mass598.24
IUPAC Name2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)Nc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2cc(CC)sc2n1
InChIInChI=1S/C32H34N6O4S/c1-4-25-20-26-27(34-31(35-28(26)43-25)36-32(41)33-14-19-42-30(40)21(2)3)37-15-17-38(18-16-37)29(39)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20H,2,4,14-19H2,1,3H3,(H2,33,34,35,36,41)
InChIKeyYBKZCALSLUOTJT-UHFFFAOYSA-N
XLogP5.12
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-[4-[[(1R)-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]benzamide
CID 127025790
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
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487842
[4-(2-Ethyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl)piperazino](phenyl)methanone
CID 1460634
(2S,5R)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2,5-dicarboxamide
CID 44610760
3-(3-(6-Ethyl-4-(4-(2-phenylacetyl)piperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
CID 45487789
Biphenyl-4-yl(4-(6-ethyl-2-(3-hydroxyazetidin-1-yl)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487817

Frequently Asked Questions

What is the IUPAC name of 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate (CID 11950689) is 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)Nc1nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c2cc(CC)sc2n1.
What is the InChIKey of 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
The InChIKey is YBKZCALSLUOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O4S/c1-4-25-20-26-27(34-31(35-28(26)43-25)36-32(41)33-14-19-42-30(40)21(2)3)37-15-17-38(18-16-37)29(39)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20H,2,4,14-19H2,1,3H3,(H2,33,34,35,36,41).
What are the key properties of 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate?
2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate has a molecular weight of 598.73 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]carbamoylamino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 11950689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).