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

C26H29FN6O2 — CID 11583748

IUPAC6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C26H29FN6O2/c1-17-14-20(25(34)35)16-28-24(17)32-12-10-31(11-13-32)23-15-22(19-5-7-21(27)8-6-19)29-26(30-23)33-9-3-4-18(33)2/h5-8,14-16,18H,3-4,9-13H2,1-2H3,(H,34,35)
InChIKeyZJHNYXVHIQYFDZ-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.00
Rot. Bonds5

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

6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 11583748) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID11583748
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESCc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1
InChIInChI=1S/C26H29FN6O2/c1-17-14-20(25(34)35)16-28-24(17)32-12-10-31(11-13-32)23-15-22(19-5-7-21(27)8-6-19)29-26(30-23)33-9-3-4-18(33)2/h5-8,14-16,18H,3-4,9-13H2,1-2H3,(H,34,35)
InChIKeyZJHNYXVHIQYFDZ-UHFFFAOYSA-N
XLogP4.00
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 11583748) is 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid is Cc1cc(C(=O)O)cnc1N1CCN(c2cc(-c3ccc(F)cc3)nc(N3CCCC3C)n2)CC1.
What is the InChIKey of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is ZJHNYXVHIQYFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-17-14-20(25(34)35)16-28-24(17)32-12-10-31(11-13-32)23-15-22(19-5-7-21(27)8-6-19)29-26(30-23)33-9-3-4-18(33)2/h5-8,14-16,18H,3-4,9-13H2,1-2H3,(H,34,35).
What are the key properties of 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 476.56 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 11583748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).