5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid

C22H25N5O2 — CID 130446833

IUPAC5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(C(=O)O)c4)cc23)CC1
InChIInChI=1S/C22H25N5O2/c1-27(2)18-6-4-17(5-7-18)26-21-19-10-14(3-8-20(19)24-13-25-21)15-9-16(22(28)29)12-23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyQTAHQMOAPADEBZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.67
Rot. Bonds5

About 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid

5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid (PubChem CID 130446833) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid
PubChem CID130446833
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid
SMILESCN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(C(=O)O)c4)cc23)CC1
InChIInChI=1S/C22H25N5O2/c1-27(2)18-6-4-17(5-7-18)26-21-19-10-14(3-8-20(19)24-13-25-21)15-9-16(22(28)29)12-23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyQTAHQMOAPADEBZ-UHFFFAOYSA-N
XLogP3.67
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid?
The IUPAC name of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid (CID 130446833) is 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid is CN(C)C1CCC(Nc2ncnc3ccc(-c4cncc(C(=O)O)c4)cc23)CC1.
What is the InChIKey of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid?
The InChIKey is QTAHQMOAPADEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-27(2)18-6-4-17(5-7-18)26-21-19-10-14(3-8-20(19)24-13-25-21)15-9-16(22(28)29)12-23-11-15/h3,8-13,17-18H,4-7H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid?
5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid has a molecular weight of 391.48 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(dimethylamino)cyclohexyl]amino]quinazolin-6-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 130446833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).