6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid

C25H28ClFN6O2 — CID 66839054

IUPAC6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(NCC(C)C)n2)CC1
InChIInChI=1S/C25H28ClFN6O2/c1-15(2)13-29-25-30-21(17-4-5-20(27)19(26)11-17)12-22(31-25)32-6-8-33(9-7-32)23-16(3)10-18(14-28-23)24(34)35/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyIKYYPOMQNBHXNG-UHFFFAOYSA-N
MW498.99 g/mol
LogP4.73
Rot. Bonds7

About 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid

6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 66839054) has the molecular formula C25H28ClFN6O2 and a molecular weight of 498.99 g/mol. Its IUPAC name is 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID66839054
Molecular FormulaC25H28ClFN6O2
Molecular Weight498.99 g/mol
Exact Mass498.19
IUPAC Name6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(NCC(C)C)n2)CC1
InChIInChI=1S/C25H28ClFN6O2/c1-15(2)13-29-25-30-21(17-4-5-20(27)19(26)11-17)12-22(31-25)32-6-8-33(9-7-32)23-16(3)10-18(14-28-23)24(34)35/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,34,35)(H,29,30,31)
InChIKeyIKYYPOMQNBHXNG-UHFFFAOYSA-N
XLogP4.73
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 66839054) is 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)c(Cl)c3)nc(NCC(C)C)n2)CC1.
What is the InChIKey of 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is IKYYPOMQNBHXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O2/c1-15(2)13-29-25-30-21(17-4-5-20(27)19(26)11-17)12-22(31-25)32-6-8-33(9-7-32)23-16(3)10-18(14-28-23)24(34)35/h4-5,10-12,14-15H,6-9,13H2,1-3H3,(H,34,35)(H,29,30,31).
What are the key properties of 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 498.99 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(3-chloro-4-fluorophenyl)-2-(2-methylpropylamino)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 66839054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).