2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid

C22H21N7O3 — CID 142647097

IUPAC2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cnccc5n4C(=O)O)CC3=O)ccc12
InChIInChI=1S/C22H21N7O3/c23-21-17-2-1-14(7-18(17)25-13-26-21)10-28-6-5-27(12-20(28)30)11-16-8-15-9-24-4-3-19(15)29(16)22(31)32/h1-4,7-9,13H,5-6,10-12H2,(H,31,32)(H2,23,25,26)
InChIKeyDHUCYOZCWPRPMF-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.93
Rot. Bonds4

About 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid

2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid (PubChem CID 142647097) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
PubChem CID142647097
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid
SMILESNc1ncnc2cc(CN3CCN(Cc4cc5cnccc5n4C(=O)O)CC3=O)ccc12
InChIInChI=1S/C22H21N7O3/c23-21-17-2-1-14(7-18(17)25-13-26-21)10-28-6-5-27(12-20(28)30)11-16-8-15-9-24-4-3-19(15)29(16)22(31)32/h1-4,7-9,13H,5-6,10-12H2,(H,31,32)(H2,23,25,26)
InChIKeyDHUCYOZCWPRPMF-UHFFFAOYSA-N
XLogP1.93
TPSA130.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid with MolForge

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Related Compounds

1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6,7-dichloro-1-benzothiophen-2-yl)methyl]piperazin-2-one
CID 54404892
1-[(4-aminoquinazolin-7-yl)methyl]-4-[[5-(5-chlorothiophen-2-yl)-2-pyridinyl]methyl]piperazin-2-one;tris(2,2,2-trifluoroacetic acid)
CID 160694793
1-[(4-aminoquinazolin-7-yl)methyl]-4-[2-(4-chlorophenoxy)ethyl]piperazin-2-one
CID 54455575
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(4-methylphenyl)prop-2-ynyl]piperazin-2-one
CID 54106885
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(5-chlorothiophen-3-yl)prop-2-enyl]piperazin-2-one
CID 54126901
1-[(4-aminoquinazolin-7-yl)methyl]-4-[(6-chloro-4H-1,4-benzothiazin-2-yl)methyl]piperazin-2-one
CID 139904198
4-[(3-acetyl-5-chloro-1H-indol-2-yl)methyl]-1-[(4-aminoquinazolin-7-yl)methyl]piperazin-2-one
CID 67014204
1-[(4-aminoquinazolin-7-yl)methyl]-4-[3-(2-chlorophenyl)prop-2-ynyl]piperazin-2-one
CID 54148774
(5-chlorothiophen-2-yl)methyl 4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazine-1-carboxylate
CID 54168402
(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
tert-butyl 2-[[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]methyl]-2-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 139970635
3-[3-[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]benzenecarboximidamide
CID 67013777

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The IUPAC name of 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid (CID 142647097) is 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The canonical SMILES for 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid is Nc1ncnc2cc(CN3CCN(Cc4cc5cnccc5n4C(=O)O)CC3=O)ccc12.
What is the InChIKey of 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
The InChIKey is DHUCYOZCWPRPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c23-21-17-2-1-14(7-18(17)25-13-26-21)10-28-6-5-27(12-20(28)30)11-16-8-15-9-24-4-3-19(15)29(16)22(31)32/h1-4,7-9,13H,5-6,10-12H2,(H,31,32)(H2,23,25,26).
What are the key properties of 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid?
2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-aminoquinazolin-7-yl)methyl]-3-oxopiperazin-1-yl]methyl]pyrrolo[3,2-c]pyridine-1-carboxylic acid is sourced from PubChem (CID 142647097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).