(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one

C17H22BrN5O — CID 163215892

IUPAC(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H22BrN5O/c1-3-14(17(24)23-8-6-22(2)7-9-23)21-16-13-10-12(18)4-5-15(13)19-11-20-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyUKZJSOYIBJVMRX-AWEZNQCLSA-N
MW392.30 g/mol
LogP2.36
Rot. Bonds4

About (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one

(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one (PubChem CID 163215892) has the molecular formula C17H22BrN5O and a molecular weight of 392.30 g/mol. Its IUPAC name is (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
PubChem CID163215892
Molecular FormulaC17H22BrN5O
Molecular Weight392.30 g/mol
Exact Mass391.10
IUPAC Name(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one
SMILESCC[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H22BrN5O/c1-3-14(17(24)23-8-6-22(2)7-9-23)21-16-13-10-12(18)4-5-15(13)19-11-20-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,19,20,21)/t14-/m0/s1
InChIKeyUKZJSOYIBJVMRX-AWEZNQCLSA-N
XLogP2.36
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one with MolForge

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Related Compounds

2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459
1-[4-[2-[(6-bromoquinazolin-4-yl)amino]ethyl]piperazin-1-yl]ethanone
CID 87021064
(2R)-2-[(6-methylquinazolin-4-yl)amino]butanoate
CID 6927209
2-[(6-bromoquinazolin-4-yl)amino]-4-methylsulfanylbutanoic acid;hydron;chloride
CID 655841
(2S)-2-[[6-(6-methoxy-3-pyridinyl)quinazolin-4-yl]amino]-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 175431206
2-[(6-bromoquinazolin-4-yl)amino]-N-cyclopentylpropanamide
CID 175431192
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-N-[2-(diethylamino)ethyl]propanamide
CID 163215900
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
N-[1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 155056024
N-[4-(3-bromoanilino)quinazolin-6-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 46831435
2-(6-bromoquinazolin-4-yl)oxy-N-[(2S)-butan-2-yl]acetamide
CID 7993762

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one?
The IUPAC name of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one (CID 163215892) is (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one?
The canonical SMILES for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one is CC[C@H](Nc1ncnc2ccc(Br)cc12)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one?
The InChIKey is UKZJSOYIBJVMRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H22BrN5O/c1-3-14(17(24)23-8-6-22(2)7-9-23)21-16-13-10-12(18)4-5-15(13)19-11-20-16/h4-5,10-11,14H,3,6-9H2,1-2H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one?
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one has a molecular weight of 392.30 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6-bromoquinazolin-4-yl)amino]-1-(4-methylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 163215892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).