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

C28H38N6O — CID 58809179

IUPAC(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(CCN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C28H38N6O/c1-20(2)26(27(29)35)32-28-23-11-7-8-12-24(23)30-25(31-28)19-34-17-15-33(16-18-34)14-13-21(3)22-9-5-4-6-10-22/h4-12,20-21,26H,13-19H2,1-3H3,(H2,29,35)(H,30,31,32)/t21?,26-/m0/s1
InChIKeyQRPKSGFVIVWUPB-UQTORGHUSA-N
MW474.65 g/mol
LogP3.86
Rot. Bonds10

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

(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 58809179) has the molecular formula C28H38N6O and a molecular weight of 474.65 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID58809179
Molecular FormulaC28H38N6O
Molecular Weight474.65 g/mol
Exact Mass474.31
IUPAC Name(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(CCN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1)c1ccccc1
InChIInChI=1S/C28H38N6O/c1-20(2)26(27(29)35)32-28-23-11-7-8-12-24(23)30-25(31-28)19-34-17-15-33(16-18-34)14-13-21(3)22-9-5-4-6-10-22/h4-12,20-21,26H,13-19H2,1-3H3,(H2,29,35)(H,30,31,32)/t21?,26-/m0/s1
InChIKeyQRPKSGFVIVWUPB-UQTORGHUSA-N
XLogP3.86
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide (CID 58809179) is (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is CC(CCN1CCN(Cc2nc(N[C@H](C(N)=O)C(C)C)c3ccccc3n2)CC1)c1ccccc1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is QRPKSGFVIVWUPB-UQTORGHUSA-N. The full InChI is InChI=1S/C28H38N6O/c1-20(2)26(27(29)35)32-28-23-11-7-8-12-24(23)30-25(31-28)19-34-17-15-33(16-18-34)14-13-21(3)22-9-5-4-6-10-22/h4-12,20-21,26H,13-19H2,1-3H3,(H2,29,35)(H,30,31,32)/t21?,26-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[4-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 474.65 g/mol, XLogP of 3.86, 10 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-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 58809179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).