4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid

C21H22FN5O3 — CID 121444115

IUPAC4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OC3CCC(Nc4ncc(F)cn4)CC3)c2c(N)c1C(=O)O
InChIInChI=1S/C21H22FN5O3/c1-11-17(20(28)29)19(23)18-15(26-11)3-2-4-16(18)30-14-7-5-13(6-8-14)27-21-24-9-12(22)10-25-21/h2-4,9-10,13-14H,5-8H2,1H3,(H2,23,26)(H,28,29)(H,24,25,27)
InChIKeyJDZWHMCVHKSIIC-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.55
Rot. Bonds5

About 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid

4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (PubChem CID 121444115) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
PubChem CID121444115
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid
SMILESCc1nc2cccc(OC3CCC(Nc4ncc(F)cn4)CC3)c2c(N)c1C(=O)O
InChIInChI=1S/C21H22FN5O3/c1-11-17(20(28)29)19(23)18-15(26-11)3-2-4-16(18)30-14-7-5-13(6-8-14)27-21-24-9-12(22)10-25-21/h2-4,9-10,13-14H,5-8H2,1H3,(H2,23,26)(H,28,29)(H,24,25,27)
InChIKeyJDZWHMCVHKSIIC-UHFFFAOYSA-N
XLogP3.55
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The IUPAC name of 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid (CID 121444115) is 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid.
What is the SMILES notation for 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The canonical SMILES for 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is Cc1nc2cccc(OC3CCC(Nc4ncc(F)cn4)CC3)c2c(N)c1C(=O)O.
What is the InChIKey of 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
The InChIKey is JDZWHMCVHKSIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-11-17(20(28)29)19(23)18-15(26-11)3-2-4-16(18)30-14-7-5-13(6-8-14)27-21-24-9-12(22)10-25-21/h2-4,9-10,13-14H,5-8H2,1H3,(H2,23,26)(H,28,29)(H,24,25,27).
What are the key properties of 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid?
4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid has a molecular weight of 411.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[4-[(5-fluoropyrimidin-2-yl)amino]cyclohexyl]oxy-2-methylquinoline-3-carboxylic acid is sourced from PubChem (CID 121444115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).