(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide

C24H27N5O2 — CID 91263694

IUPAC(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(=Cc1ccccc1)C(=O)NCc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C24H27N5O2/c1-15(2)21(22(25)30)29-23-18-11-7-8-12-19(18)27-20(28-23)14-26-24(31)16(3)13-17-9-5-4-6-10-17/h4-13,15,21H,14H2,1-3H3,(H2,25,30)(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyUZXHZBZJJXKOBP-NRFANRHFSA-N
MW417.51 g/mol
LogP3.27
Rot. Bonds8

About (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide

(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide (PubChem CID 91263694) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
PubChem CID91263694
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide
SMILESCC(=Cc1ccccc1)C(=O)NCc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C24H27N5O2/c1-15(2)21(22(25)30)29-23-18-11-7-8-12-19(18)27-20(28-23)14-26-24(31)16(3)13-17-9-5-4-6-10-17/h4-13,15,21H,14H2,1-3H3,(H2,25,30)(H,26,31)(H,27,28,29)/t21-/m0/s1
InChIKeyUZXHZBZJJXKOBP-NRFANRHFSA-N
XLogP3.27
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide?
The IUPAC name of (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide (CID 91263694) is (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide.
What is the SMILES notation for (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide?
The canonical SMILES for (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide is CC(=Cc1ccccc1)C(=O)NCc1nc(N[C@H](C(N)=O)C(C)C)c2ccccc2n1.
What is the InChIKey of (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide?
The InChIKey is UZXHZBZJJXKOBP-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-15(2)21(22(25)30)29-23-18-11-7-8-12-19(18)27-20(28-23)14-26-24(31)16(3)13-17-9-5-4-6-10-17/h4-13,15,21H,14H2,1-3H3,(H2,25,30)(H,26,31)(H,27,28,29)/t21-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide?
(2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide has a molecular weight of 417.51 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[2-[[(2-methyl-3-phenylprop-2-enoyl)amino]methyl]quinazolin-4-yl]amino]butanamide is sourced from PubChem (CID 91263694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).