(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C21H23BrN6O2 — CID 58797109

IUPAC(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)Nc2cccc(Br)c2)nc2ccccc12)C(N)=O
InChIInChI=1S/C21H23BrN6O2/c1-12(2)18(19(23)29)28-20-15-8-3-4-9-16(15)26-17(27-20)11-24-21(30)25-14-7-5-6-13(22)10-14/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H2,24,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyGUTVOIKFUBYEGL-SFHVURJKSA-N
MW471.36 g/mol
LogP3.64
Rot. Bonds7

About (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58797109) has the molecular formula C21H23BrN6O2 and a molecular weight of 471.36 g/mol. Its IUPAC name is (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58797109
Molecular FormulaC21H23BrN6O2
Molecular Weight471.36 g/mol
Exact Mass470.11
IUPAC Name(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CNC(=O)Nc2cccc(Br)c2)nc2ccccc12)C(N)=O
InChIInChI=1S/C21H23BrN6O2/c1-12(2)18(19(23)29)28-20-15-8-3-4-9-16(15)26-17(27-20)11-24-21(30)25-14-7-5-6-13(22)10-14/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H2,24,25,30)(H,26,27,28)/t18-/m0/s1
InChIKeyGUTVOIKFUBYEGL-SFHVURJKSA-N
XLogP3.64
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

methyl (2S)-2-[[2-[[(3-methoxyphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797460
methyl (2S)-2-[[2-[[(4-fluorophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797501
(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
CID 91263694
methyl (2S)-2-[[2-[(1,3-benzodioxol-5-ylcarbamoylamino)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797428
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-4-phenoxybenzamide
CID 58797219
methyl (2S)-3-methyl-2-[[2-[[(2-methylphenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]butanoate
CID 58797138
methyl (2S)-2-[[2-[[(3,4-dichlorophenyl)methylcarbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58797186
N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3-oxo-1,2-dihydroindene-1-carboxamide
CID 58797407
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 58809395
(2S)-2-[[2-[[(4-methoxyphenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797180
(2S)-2-[[2-[[(2-chlorophenyl)sulfonylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58797259
(1R,3S,7R)-N-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-3,7-dimethyl-2-azabicyclo[3.3.1]nonane-2-carboxamide
CID 71221440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58797109) is (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CNC(=O)Nc2cccc(Br)c2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is GUTVOIKFUBYEGL-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23BrN6O2/c1-12(2)18(19(23)29)28-20-15-8-3-4-9-16(15)26-17(27-20)11-24-21(30)25-14-7-5-6-13(22)10-14/h3-10,12,18H,11H2,1-2H3,(H2,23,29)(H2,24,25,30)(H,26,27,28)/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 471.36 g/mol, XLogP of 3.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(3-bromophenyl)carbamoylamino]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58797109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).