(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

C31H34N6O2 — CID 58809089

IUPAC(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C31H34N6O2/c1-21(2)28(29(32)38)35-30-25-14-8-9-15-26(25)33-27(34-30)20-36-16-18-37(19-17-36)31(39)24-13-7-6-12-23(24)22-10-4-3-5-11-22/h3-15,21,28H,16-20H2,1-2H3,(H2,32,38)(H,33,34,35)/t28-/m0/s1
InChIKeyVCPIJSZPRHKEPB-NDEPHWFRSA-N
MW522.65 g/mol
LogP4.18
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809089) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58809089
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C31H34N6O2/c1-21(2)28(29(32)38)35-30-25-14-8-9-15-26(25)33-27(34-30)20-36-16-18-37(19-17-36)31(39)24-13-7-6-12-23(24)22-10-4-3-5-11-22/h3-15,21,28H,16-20H2,1-2H3,(H2,32,38)(H,33,34,35)/t28-/m0/s1
InChIKeyVCPIJSZPRHKEPB-NDEPHWFRSA-N
XLogP4.18
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[2-[[4-[2-(iodomethyl)benzoyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 89381203
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808918
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
(2S)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
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
ethyl 3-methyl-2-[[2-[[4-(2-phenoxybenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanoate
CID 143397564
methyl 2-[4-[[4-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]quinazolin-2-yl]methyl]piperazin-1-yl]sulfonylbenzoate
CID 58808990
(2S)-3-methyl-2-[[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-3-methyl-2-[[2-[[4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809488
(2S)-2-[[2-[[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808862
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809089) is (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3ccccc3-c3ccccc3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is VCPIJSZPRHKEPB-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21(2)28(29(32)38)35-30-25-14-8-9-15-26(25)33-27(34-30)20-36-16-18-37(19-17-36)31(39)24-13-7-6-12-23(24)22-10-4-3-5-11-22/h3-15,21,28H,16-20H2,1-2H3,(H2,32,38)(H,33,34,35)/t28-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 522.65 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).