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

C26H29ClFN7O — CID 59168310

IUPAC2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(N)=O)cc3Cl)CC2)n1
InChIInChI=1S/C26H29ClFN7O/c1-17-3-2-8-35(17)26-31-22(19-4-6-20(28)7-5-19)15-24(32-26)33-9-11-34(12-10-33)25-21(27)13-18(16-30-25)14-23(29)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H2,29,36)
InChIKeyHDKRXKPENODFPR-UHFFFAOYSA-N
MW510.02 g/mol
LogP3.67
Rot. Bonds6

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

2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide (PubChem CID 59168310) has the molecular formula C26H29ClFN7O and a molecular weight of 510.02 g/mol. Its IUPAC name is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide
PubChem CID59168310
Molecular FormulaC26H29ClFN7O
Molecular Weight510.02 g/mol
Exact Mass509.21
IUPAC Name2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide
SMILESCC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(N)=O)cc3Cl)CC2)n1
InChIInChI=1S/C26H29ClFN7O/c1-17-3-2-8-35(17)26-31-22(19-4-6-20(28)7-5-19)15-24(32-26)33-9-11-34(12-10-33)25-21(27)13-18(16-30-25)14-23(29)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H2,29,36)
InChIKeyHDKRXKPENODFPR-UHFFFAOYSA-N
XLogP3.67
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.02
LogP ≤ 53.67
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-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide (CID 59168310) is 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide is CC1CCCN1c1nc(-c2ccc(F)cc2)cc(N2CCN(c3ncc(CC(N)=O)cc3Cl)CC2)n1.
What is the InChIKey of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide?
The InChIKey is HDKRXKPENODFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN7O/c1-17-3-2-8-35(17)26-31-22(19-4-6-20(28)7-5-19)15-24(32-26)33-9-11-34(12-10-33)25-21(27)13-18(16-30-25)14-23(29)36/h4-7,13,15-17H,2-3,8-12,14H2,1H3,(H2,29,36).
What are the key properties of 2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide?
2-[5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide has a molecular weight of 510.02 g/mol, XLogP of 3.67, 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-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]-3-pyridinyl]acetamide is sourced from PubChem (CID 59168310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).