benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid

C36H36N6O4S — CID 69242807

IUPACbenzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCN(Cc3ccccc3)C(=O)O)nc2s1
InChIInChI=1S/C36H36N6O4S/c1-2-29-23-30-32(40-19-21-41(22-20-40)34(44)28-15-13-27(14-16-28)26-11-7-4-8-12-26)38-35(39-33(30)47-29)37-31(43)17-18-42(36(45)46)24-25-9-5-3-6-10-25/h3-16,23H,2,17-22,24H2,1H3,(H,45,46)(H,37,38,39,43)
InChIKeyWHVVOGCADLAXDB-UHFFFAOYSA-N
MW648.79 g/mol
LogP6.39
Rot. Bonds10

About benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid

benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid (PubChem CID 69242807) has the molecular formula C36H36N6O4S and a molecular weight of 648.79 g/mol. Its IUPAC name is benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
PubChem CID69242807
Molecular FormulaC36H36N6O4S
Molecular Weight648.79 g/mol
Exact Mass648.25
IUPAC Namebenzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCN(Cc3ccccc3)C(=O)O)nc2s1
InChIInChI=1S/C36H36N6O4S/c1-2-29-23-30-32(40-19-21-41(22-20-40)34(44)28-15-13-27(14-16-28)26-11-7-4-8-12-26)38-35(39-33(30)47-29)37-31(43)17-18-42(36(45)46)24-25-9-5-3-6-10-25/h3-16,23H,2,17-22,24H2,1H3,(H,45,46)(H,37,38,39,43)
InChIKeyWHVVOGCADLAXDB-UHFFFAOYSA-N
XLogP6.39
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481
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-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-3-(3-hydroxypropyl)urea
CID 11950686
(2R)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]pyrrolidine-2-carboxamide
CID 59781394
(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 11950507
[4-[6-ethyl-2-(3-hydroxy-3-methylbutoxy)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 69378148
N-[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]-2-aminoacetamide
CID 91124246
[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
methyl 2-[6-ethyl-4-[4-(4-methylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanylacetate
CID 59763774
2-[6-ethyl-4-[4-(2-phenylacetyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-methylacetamide
CID 59763718
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156
[4-(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-(furan-2-yl)methanone
CID 91964872

Frequently Asked Questions

What is the IUPAC name of benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid?
The IUPAC name of 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) is benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid.
What is the SMILES notation for benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid?
The canonical SMILES for benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CCN(Cc3ccccc3)C(=O)O)nc2s1.
What is the InChIKey of benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid?
The InChIKey is WHVVOGCADLAXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O4S/c1-2-29-23-30-32(40-19-21-41(22-20-40)34(44)28-15-13-27(14-16-28)26-11-7-4-8-12-26)38-35(39-33(30)47-29)37-31(43)17-18-42(36(45)46)24-25-9-5-3-6-10-25/h3-16,23H,2,17-22,24H2,1H3,(H,45,46)(H,37,38,39,43).
What are the key properties of benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid?
benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid has a molecular weight of 648.79 g/mol, XLogP of 6.39, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[3-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-3-oxopropyl]carbamic acid is sourced from PubChem (CID 69242807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).