4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid

C20H21N5O2 — CID 10713747

IUPAC4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
SMILESNc1nc(N2CCC(Nc3ccc(C(=O)O)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H21N5O2/c21-18-16-3-1-2-4-17(16)23-20(24-18)25-11-9-15(10-12-25)22-14-7-5-13(6-8-14)19(26)27/h1-8,15,22H,9-12H2,(H,26,27)(H2,21,23,24)
InChIKeyIKADJZMMFXZMFN-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.99
Rot. Bonds4

About 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid

4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid (PubChem CID 10713747) has the molecular formula C20H21N5O2 and a molecular weight of 363.42 g/mol. Its IUPAC name is 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
PubChem CID10713747
Molecular FormulaC20H21N5O2
Molecular Weight363.42 g/mol
Exact Mass363.17
IUPAC Name4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid
SMILESNc1nc(N2CCC(Nc3ccc(C(=O)O)cc3)CC2)nc2ccccc12
InChIInChI=1S/C20H21N5O2/c21-18-16-3-1-2-4-17(16)23-20(24-18)25-11-9-15(10-12-25)22-14-7-5-13(6-8-14)19(26)27/h1-8,15,22H,9-12H2,(H,26,27)(H2,21,23,24)
InChIKeyIKADJZMMFXZMFN-UHFFFAOYSA-N
XLogP2.99
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid (CID 10713747) is 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid is Nc1nc(N2CCC(Nc3ccc(C(=O)O)cc3)CC2)nc2ccccc12.
What is the InChIKey of 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
The InChIKey is IKADJZMMFXZMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2/c21-18-16-3-1-2-4-17(16)23-20(24-18)25-11-9-15(10-12-25)22-14-7-5-13(6-8-14)19(26)27/h1-8,15,22H,9-12H2,(H,26,27)(H2,21,23,24).
What are the key properties of 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid?
4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid has a molecular weight of 363.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-aminoquinazolin-2-yl)piperidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 10713747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).