4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane

C20H21ClFN5O2 — CID 142874305

IUPAC4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O
InChIInChI=1S/C18H15ClFN5O2.C2H6/c1-25(2)15-9-22-16(11-7-10(19)3-4-13(11)20)24-17(15)23-14-5-6-21-8-12(14)18(26)27;1-2/h3-9H,1-2H3,(H,26,27)(H,21,22,23,24);1-2H3
InChIKeyIMMRQAUNWHCMIE-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.87
Rot. Bonds5

About 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane

4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane (PubChem CID 142874305) has the molecular formula C20H21ClFN5O2 and a molecular weight of 417.87 g/mol. Its IUPAC name is 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
PubChem CID142874305
Molecular FormulaC20H21ClFN5O2
Molecular Weight417.87 g/mol
Exact Mass417.14
IUPAC Name4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane
SMILESCC.CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O
InChIInChI=1S/C18H15ClFN5O2.C2H6/c1-25(2)15-9-22-16(11-7-10(19)3-4-13(11)20)24-17(15)23-14-5-6-21-8-12(14)18(26)27;1-2/h3-9H,1-2H3,(H,26,27)(H,21,22,23,24);1-2H3
InChIKeyIMMRQAUNWHCMIE-UHFFFAOYSA-N
XLogP4.87
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane with MolForge

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
2-(4-Chloro-phenylamino)-nicotinic acid
CID 1432578
Bisanilinopyrimidine, 6c
CID 70702135
4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146
5-chloro-6-(2-(piperidin-1-yl)-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52942548
Bisanilinopyrimidine, 6o
CID 70702143
5-[(4-Chlorobenzoyl)amino]-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 16033198
4-(5-Allyl-6-methyl-2-(pyrazin-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54581119
5-chloro-6-(2-isopropyl-4-(4-(trifluoromethyl)phenylamino)-8,9-dihydro-5H-pyrimido[5,4-d]azepin-7(6H)-yl)nicotinic acid
CID 52941261
6-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]-5-chloropyridine-3-carboxylic acid
CID 51036302
2-[[2-(2-Chlorophenyl)pyrimidin-5-yl]amino]-5-methylbenzoic acid
CID 56968471

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The IUPAC name of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane (CID 142874305) is 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane.
What is the SMILES notation for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The canonical SMILES for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane is CC.CN(C)c1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)O.
What is the InChIKey of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
The InChIKey is IMMRQAUNWHCMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN5O2.C2H6/c1-25(2)15-9-22-16(11-7-10(19)3-4-13(11)20)24-17(15)23-14-5-6-21-8-12(14)18(26)27;1-2/h3-9H,1-2H3,(H,26,27)(H,21,22,23,24);1-2H3.
What are the key properties of 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane?
4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane has a molecular weight of 417.87 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chloro-2-fluorophenyl)-5-(dimethylamino)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid;ethane is sourced from PubChem (CID 142874305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).