2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid

C26H28ClFN6O2 — CID 11555296

IUPAC2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C26H28ClFN6O2/c1-17-3-2-8-34(17)26-30-22(19-4-6-20(28)7-5-19)15-23(31-26)32-9-11-33(12-10-32)25-21(27)13-18(16-29-25)14-24(35)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H,35,36)/t17-/m1/s1
InChIKeyRMCCAGSDBWRIJH-QGZVFWFLSA-N
MW511.00 g/mol
LogP4.27
Rot. Bonds6

About 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid

2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (PubChem CID 11555296) has the molecular formula C26H28ClFN6O2 and a molecular weight of 511.00 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
PubChem CID11555296
Molecular FormulaC26H28ClFN6O2
Molecular Weight511.00 g/mol
Exact Mass510.19
IUPAC Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid
SMILESC[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)n1
InChIInChI=1S/C26H28ClFN6O2/c1-17-3-2-8-34(17)26-30-22(19-4-6-20(28)7-5-19)15-23(31-26)32-9-11-33(12-10-32)25-21(27)13-18(16-29-25)14-24(35)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H,35,36)/t17-/m1/s1
InChIKeyRMCCAGSDBWRIJH-QGZVFWFLSA-N
XLogP4.27
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid (CID 11555296) is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is C[C@@H]1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(=O)O)cc3Cl)CC2)n1.
What is the InChIKey of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
The InChIKey is RMCCAGSDBWRIJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H28ClFN6O2/c1-17-3-2-8-34(17)26-30-22(19-4-6-20(28)7-5-19)15-23(31-26)32-9-11-33(12-10-32)25-21(27)13-18(16-29-25)14-24(35)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H,35,36)/t17-/m1/s1.
What are the key properties of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid?
2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid has a molecular weight of 511.00 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 11555296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).