benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate

C35H34N6O4S — CID 59781391

IUPACbenzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CNC(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C35H34N6O4S/c1-2-28-21-29-31(38-34(39-32(29)46-28)37-30(42)22-36-35(44)45-23-24-9-5-3-6-10-24)40-17-19-41(20-18-40)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,36,44)(H,37,38,39,42)
InChIKeyYHHJUPQSTFMZHR-UHFFFAOYSA-N
MW634.76 g/mol
LogP5.75
Rot. Bonds9

About benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate (PubChem CID 59781391) has the molecular formula C35H34N6O4S and a molecular weight of 634.76 g/mol. Its IUPAC name is benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate
PubChem CID59781391
Molecular FormulaC35H34N6O4S
Molecular Weight634.76 g/mol
Exact Mass634.24
IUPAC Namebenzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CNC(=O)OCc3ccccc3)nc2s1
InChIInChI=1S/C35H34N6O4S/c1-2-28-21-29-31(38-34(39-32(29)46-28)37-30(42)22-36-35(44)45-23-24-9-5-3-6-10-24)40-17-19-41(20-18-40)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,36,44)(H,37,38,39,42)
InChIKeyYHHJUPQSTFMZHR-UHFFFAOYSA-N
XLogP5.75
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.76
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-(4-Aminopiperidin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)(biphenyl-4-yl)methanone
CID 45487837
Biphenyl-4-yl(4-(6-ethyl-2-(2-hydroxyethylamino)thieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl)methanone
CID 45487841
1-[6-Ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperidine-3-carboxamide
CID 45487850
4-[6-(Aminomethyl)-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]piperazin-2-one
CID 168293759
[4-(2-hydroxyethyl)piperazin-1-yl]-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[2,3-d]pyrimidin-6-yl]phenyl]methanone
CID 71558752
Methyl 4-[[(2-chloro-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzoate
CID 168277419
4-[4-(4-Fluorobenzylamino)-5,6,7,8-tetrahydro-[1]-benzothieno-[2,3-d]-pyrimidin-2-yl]-benzoic acid methylester
CID 9846453
4-(4-Benzylamino-6-trifluoromethyl-thieno-[2,3-d]-pyrimidin-2-yl)-benzoic acid methylester
CID 23289416

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate (CID 59781391) is benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)CNC(=O)OCc3ccccc3)nc2s1.
What is the InChIKey of benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is YHHJUPQSTFMZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6O4S/c1-2-28-21-29-31(38-34(39-32(29)46-28)37-30(42)22-36-35(44)45-23-24-9-5-3-6-10-24)40-17-19-41(20-18-40)33(43)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-16,21H,2,17-20,22-23H2,1H3,(H,36,44)(H,37,38,39,42).
What are the key properties of benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 634.76 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 59781391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).