(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

C27H30N6O3 — CID 58808918

IUPAC(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C27H30N6O3/c1-17(2)24(25(28)34)31-26-19-8-4-5-9-20(19)29-23(30-26)16-32-11-13-33(14-12-32)27(35)22-15-18-7-3-6-10-21(18)36-22/h3-10,15,17,24H,11-14,16H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyFETGGPAUGZCBEX-DEOSSOPVSA-N
MW486.58 g/mol
LogP3.26
Rot. Bonds7

About (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide

(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (PubChem CID 58808918) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
PubChem CID58808918
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
SMILESCC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)nc2ccccc12)C(N)=O
InChIInChI=1S/C27H30N6O3/c1-17(2)24(25(28)34)31-26-19-8-4-5-9-20(19)29-23(30-26)16-32-11-13-33(14-12-32)27(35)22-15-18-7-3-6-10-21(18)36-22/h3-10,15,17,24H,11-14,16H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1
InChIKeyFETGGPAUGZCBEX-DEOSSOPVSA-N
XLogP3.26
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide with MolForge

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Related Compounds

ethyl (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 143396956
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(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-(3-phenylbutyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809179
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-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809752
(2S)-2-[[2-[[4-[(4-cyanophenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808970
(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
(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-(1,3-benzodioxol-4-ylmethyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58809245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The IUPAC name of (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide (CID 58808918) is (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The canonical SMILES for (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is CC(C)[C@H](Nc1nc(CN2CCN(C(=O)c3cc4ccccc4o3)CC2)nc2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
The InChIKey is FETGGPAUGZCBEX-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-17(2)24(25(28)34)31-26-19-8-4-5-9-20(19)29-23(30-26)16-32-11-13-33(14-12-32)27(35)22-15-18-7-3-6-10-21(18)36-22/h3-10,15,17,24H,11-14,16H2,1-2H3,(H2,28,34)(H,29,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide?
(2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide has a molecular weight of 486.58 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[4-(1-benzofuran-2-carbonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]-3-methylbutanamide is sourced from PubChem (CID 58808918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).