4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid

C23H18FN5O3 — CID 70905547

IUPAC4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESNc1nc(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc(-c2ccc(CF)cc2)n1
InChIInChI=1S/C23H18FN5O3/c24-13-14-1-3-15(4-2-14)19-12-21(29-23(25)28-19)27-16-5-7-17(8-6-16)32-18-9-10-26-20(11-18)22(30)31/h1-12H,13H2,(H,30,31)(H3,25,27,28,29)
InChIKeySBKDBOUJMBETKP-UHFFFAOYSA-N
MW431.43 g/mol
LogP4.82
Rot. Bonds7

About 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid

4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid (PubChem CID 70905547) has the molecular formula C23H18FN5O3 and a molecular weight of 431.43 g/mol. Its IUPAC name is 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
PubChem CID70905547
Molecular FormulaC23H18FN5O3
Molecular Weight431.43 g/mol
Exact Mass431.14
IUPAC Name4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid
SMILESNc1nc(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc(-c2ccc(CF)cc2)n1
InChIInChI=1S/C23H18FN5O3/c24-13-14-1-3-15(4-2-14)19-12-21(29-23(25)28-19)27-16-5-7-17(8-6-16)32-18-9-10-26-20(11-18)22(30)31/h1-12H,13H2,(H,30,31)(H3,25,27,28,29)
InChIKeySBKDBOUJMBETKP-UHFFFAOYSA-N
XLogP4.82
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.43
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[[2-amino-6-(4-ethylphenyl)pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxamide;molecular nitrogen
CID 162177517
6-(6-amino-3-pyridinyl)-4-N-[4-[(2-amino-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
CID 58237417
4-N-[4-[4-(iodomethyl)phenoxy]phenyl]-6-phenylpyrimidine-2,4-diamine
CID 89360712
(3R)-1-[4-[4-[(2-amino-6-phenylpyrimidin-4-yl)amino]phenoxy]-2-pyridinyl]pyrrolidin-3-ol;6-phenyl-4-N-[4-[(2-pyrrolidin-1-yl-4-pyridinyl)oxy]phenyl]pyrimidine-2,4-diamine
CID 159729067
2-amino-N-[4-[2-amino-6-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 11330948
4-(4-hydroxyphenoxy)pyridine-2-carboxylic acid
CID 69017649
4-[4-[[1-[(4-chlorophenyl)methyl]-5-ethyl-4,6-dioxo-1,3,5-triazin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 130278392
4-[4-[[[4-acetamido-3-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293320
4-(4-ethoxyanilino)pyridine-2-carboxylic acid
CID 43326061
4-N,6-N-bis(4-ethoxyphenyl)pyrimidine-2,4,6-triamine
CID 15556985
4-[4-[[1-[(4-chlorophenyl)methyl]-6-oxo-5-propan-2-yl-4,5-dihydropyrimidin-2-yl]amino]phenoxy]pyridine-2-carboxylic acid
CID 134823323
4-[[2-[(4-chlorophenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
CID 141187575

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid (CID 70905547) is 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid is Nc1nc(Nc2ccc(Oc3ccnc(C(=O)O)c3)cc2)cc(-c2ccc(CF)cc2)n1.
What is the InChIKey of 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
The InChIKey is SBKDBOUJMBETKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN5O3/c24-13-14-1-3-15(4-2-14)19-12-21(29-23(25)28-19)27-16-5-7-17(8-6-16)32-18-9-10-26-20(11-18)22(30)31/h1-12H,13H2,(H,30,31)(H3,25,27,28,29).
What are the key properties of 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid?
4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid has a molecular weight of 431.43 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-amino-6-[4-(fluoromethyl)phenyl]pyrimidin-4-yl]amino]phenoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 70905547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).