4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C26H30F3N7O2 — CID 58808931

IUPAC4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H30F3N7O2/c1-16(2)22(23(30)37)34-24-17-7-3-5-9-19(17)31-21(33-24)15-35-11-13-36(14-12-35)25(38)32-20-10-6-4-8-18(20)26(27,28)29/h3-10,16,22H,11-15H2,1-2H3,(H2,30,37)(H,32,38)(H,31,33,34)/t22-/m0/s1
InChIKeyQKZRKPAHNPLGPX-QFIPXVFZSA-N
MW529.57 g/mol
LogP3.92
Rot. Bonds7

About 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 58808931) has the molecular formula C26H30F3N7O2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID58808931
Molecular FormulaC26H30F3N7O2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C26H30F3N7O2/c1-16(2)22(23(30)37)34-24-17-7-3-5-9-19(17)31-21(33-24)15-35-11-13-36(14-12-35)25(38)32-20-10-6-4-8-18(20)26(27,28)29/h3-10,16,22H,11-15H2,1-2H3,(H2,30,37)(H,32,38)(H,31,33,34)/t22-/m0/s1
InChIKeyQKZRKPAHNPLGPX-QFIPXVFZSA-N
XLogP3.92
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.57
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 58808890
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
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)-3-methyl-2-[[2-[[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(2S)-2-[[2-[[4-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 58808931) is 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is CC(C)[C@H](Nc1nc(CN2CCN(C(=O)Nc3ccccc3C(F)(F)F)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QKZRKPAHNPLGPX-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H30F3N7O2/c1-16(2)22(23(30)37)34-24-17-7-3-5-9-19(17)31-21(33-24)15-35-11-13-36(14-12-35)25(38)32-20-10-6-4-8-18(20)26(27,28)29/h3-10,16,22H,11-15H2,1-2H3,(H2,30,37)(H,32,38)(H,31,33,34)/t22-/m0/s1.
What are the key properties of 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 529.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58808931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).