4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid

C17H21N5O3 — CID 21004122

IUPAC4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid
SMILESNC(=O)CC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H21N5O3/c18-14(23)9-13(17(24)25)20-16-11-5-1-2-6-12(11)19-15(21-16)10-22-7-3-4-8-22/h1-2,5-6,13H,3-4,7-10H2,(H2,18,23)(H,24,25)(H,19,20,21)
InChIKeyBNEYKGYFBBDJBC-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.97
Rot. Bonds7

About 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid

4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid (PubChem CID 21004122) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid
PubChem CID21004122
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid
SMILESNC(=O)CC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O
InChIInChI=1S/C17H21N5O3/c18-14(23)9-13(17(24)25)20-16-11-5-1-2-6-12(11)19-15(21-16)10-22-7-3-4-8-22/h1-2,5-6,13H,3-4,7-10H2,(H2,18,23)(H,24,25)(H,19,20,21)
InChIKeyBNEYKGYFBBDJBC-UHFFFAOYSA-N
XLogP0.97
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]pentanoic acid
CID 21004110
2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]hexanoic acid
CID 21004111
(2S)-2-[[2-[(4-acetylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanamide
CID 58808976
(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)-3-methyl-2-[[2-[[4-[(2-methylsulfanylphenyl)methyl]piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809182
(2S)-3-methyl-2-[[2-[[4-(2-phenylbenzoyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809089
(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
methyl (2S)-2-[[2-[(4-cyclopentylpiperazin-1-yl)methyl]quinazolin-4-yl]amino]-3-methylbutanoate
CID 58809097
(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-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]methyl]quinazolin-4-yl]amino]butanamide
CID 58809687

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid (CID 21004122) is 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid is NC(=O)CC(Nc1nc(CN2CCCC2)nc2ccccc12)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid?
The InChIKey is BNEYKGYFBBDJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c18-14(23)9-13(17(24)25)20-16-11-5-1-2-6-12(11)19-15(21-16)10-22-7-3-4-8-22/h1-2,5-6,13H,3-4,7-10H2,(H2,18,23)(H,24,25)(H,19,20,21).
What are the key properties of 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid?
4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid has a molecular weight of 343.39 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-[[2-(pyrrolidin-1-ylmethyl)quinazolin-4-yl]amino]butanoic acid is sourced from PubChem (CID 21004122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).