methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

C28H35N5O2 — CID 90978264

IUPACmethyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H35N5O2/c1-21(2)26(28(34)35-3)31-27-23-13-7-8-14-24(23)29-25(30-27)20-33-18-16-32(17-19-33)15-9-12-22-10-5-4-6-11-22/h4-14,21,26H,15-20H2,1-3H3,(H,29,30,31)/t26-/m0/s1
InChIKeyVSTDPYNRJFVRAR-SANMLTNESA-N
MW473.62 g/mol
LogP4.07
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate

methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (PubChem CID 90978264) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
PubChem CID90978264
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Namemethyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
SMILESCOC(=O)[C@@H](Nc1nc(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc12)C(C)C
InChIInChI=1S/C28H35N5O2/c1-21(2)26(28(34)35-3)31-27-23-13-7-8-14-24(23)29-25(30-27)20-33-18-16-32(17-19-33)15-9-12-22-10-5-4-6-11-22/h4-14,21,26H,15-20H2,1-3H3,(H,29,30,31)/t26-/m0/s1
InChIKeyVSTDPYNRJFVRAR-SANMLTNESA-N
XLogP4.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[[2-[[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809285
methyl (2S)-2-[[2-[[4-(3,3-dimethylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809267
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylpropyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58808957
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
methyl (2S)-2-[[2-[[4-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809385
methyl (2S)-3-methyl-2-[[2-[[4-[[(1R)-1-phenylethyl]carbamoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809131
methyl (2S)-2-[[2-[[4-[[2-(3-methoxy-3-oxopropyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809190
methyl (2S)-3-methyl-2-[[2-[[4-(thian-4-yl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809127
methyl (2S)-2-[[2-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809167
methyl (2S)-2-[[2-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809739
methyl (2S)-2-[[2-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58808932
methyl (2S)-3-methyl-2-[[2-[[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 58809476

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate (CID 90978264) is methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is COC(=O)[C@@H](Nc1nc(CN2CCN(CC=Cc3ccccc3)CC2)nc2ccccc12)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
The InChIKey is VSTDPYNRJFVRAR-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N5O2/c1-21(2)26(28(34)35-3)31-27-23-13-7-8-14-24(23)29-25(30-27)20-33-18-16-32(17-19-33)15-9-12-22-10-5-4-6-11-22/h4-14,21,26H,15-20H2,1-3H3,(H,29,30,31)/t26-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate?
methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate has a molecular weight of 473.62 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[2-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate is sourced from PubChem (CID 90978264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).