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

C27H27FN6O2 — CID 58657789

IUPAC6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESC=C1CN(c2ncc(C(=O)O)cc2C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2=C)n1
InChIInChI=1S/C27H27FN6O2/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2/h6-9,13-15H,2-5,10-12,16H2,1H3,(H,35,36)
InChIKeyWKHJUPKNYLBZBT-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.64
Rot. Bonds5

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

6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (PubChem CID 58657789) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
PubChem CID58657789
Molecular FormulaC27H27FN6O2
Molecular Weight486.55 g/mol
Exact Mass486.22
IUPAC Name6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid
SMILESC=C1CN(c2ncc(C(=O)O)cc2C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2=C)n1
InChIInChI=1S/C27H27FN6O2/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2/h6-9,13-15H,2-5,10-12,16H2,1H3,(H,35,36)
InChIKeyWKHJUPKNYLBZBT-UHFFFAOYSA-N
XLogP4.64
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.64
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-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The IUPAC name of 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid (CID 58657789) is 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is C=C1CN(c2ncc(C(=O)O)cc2C)CCN1c1cc(-c2ccc(F)cc2)nc(N2CCCC2=C)n1.
What is the InChIKey of 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
The InChIKey is WKHJUPKNYLBZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-17-13-21(26(35)36)15-29-25(17)32-11-12-33(19(3)16-32)24-14-23(20-6-8-22(28)9-7-20)30-27(31-24)34-10-4-5-18(34)2/h6-9,13-15H,2-5,10-12,16H2,1H3,(H,35,36).
What are the key properties of 6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid?
6-[4-[6-(4-fluorophenyl)-2-(2-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid has a molecular weight of 486.55 g/mol, XLogP of 4.64, 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-methylidenepyrrolidin-1-yl)pyrimidin-4-yl]-3-methylidenepiperazin-1-yl]-5-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 58657789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).